2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[2-[[2-[3-[2-[2-[3-[[4-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid

C116H163N29O33S2 — CID 176591169

About 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[2-[[2-[3-[2-[2-[3-[[4-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid

2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[2-[[2-[3-[2-[2-[3-[[4-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid (PubChem CID 176591169) has the molecular formula C116H163N29O33S2 and a molecular weight of 2555.88 g/mol. Its IUPAC name is 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[2-[[2-[3-[2-[2-[3-[[4-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[2-[[2-[3-[2-[2-[3-[[4-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid
• PubChem CID: 176591169
• Molecular Formula: C116H163N29O33S2
• Molecular Weight: 2555.88 g/mol
• Exact Mass: 2554.14
• IUPAC Name: 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[2-[[2-[3-[2-[2-[3-[[4-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)NCC(=O)NCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)N[C@H](CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C116H163N29O33S2/c1-5-67(2)102(139-115(174)103(68(3)146)140-110(169)82(129-69(4)147)49-73-55-124-78-21-10-8-19-76(73)78)114(173)138-89-65-180-179-64-88(137-109(168)86(54-98(155)156)135-106(165)83(51-75-57-120-66-128-75)132-105(164)81(48-70-25-26-71-17-6-7-18-72(71)47-70)131-107(166)84(52-91(117)148)133-108(167)85(53-92(118)149)134-111(89)170)112(171)136-87(50-74-56-125-79-22-11-9-20-77(74)79)116(175)145-32-14-24-90(145)113(172)127-59-96(153)126-58-95(152)122-31-16-42-177-44-46-178-45-43-176-41-15-30-121-93(150)27-28-94(151)130-80(104(119)163)23-12-13-29-123-97(154)60-141-33-35-142(61-99(157)158)37-39-144(63-101(161)162)40-38-143(36-34-141)62-100(159)160/h6-11,17-22,25-26,47,55-57,66-68,80-90,102-103,124-125,146H,5,12-16,23-24,27-46,48-54,58-65H2,1-4H3,(H2,117,148)(H2,118,149)(H2,119,163)(H,120,128)(H,121,150)(H,122,152)(H,123,154)(H,126,153)(H,127,172)(H,129,147)(H,130,151)(H,131,166)(H,132,164)(H,133,167)(H,134,170)(H,135,165)(H,136,171)(H,137,168)(H,138,173)(H,139,174)(H,140,169)(H,155,156)(H,157,158)(H,159,160)(H,161,162)/t67-,68+,80+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,102-,103-/m0/s1
• InChIKey: YQPIQNHTYPCIJY-YPRPUZGTSA-N
• XLogP: -7.01
• TPSA: 914.62 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 36
• Rotatable Bonds: 64
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2555.88
LogP ≤ 5	-7.01
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[2-[[2-[3-[2-[2-[3-[[4-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid?

The IUPAC name of 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[2-[[2-[3-[2-[2-[3-[[4-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid (CID 176591169) is 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[2-[[2-[3-[2-[2-[3-[[4-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid.

What is the SMILES notation for 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[2-[[2-[3-[2-[2-[3-[[4-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid?

The canonical SMILES for 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[2-[[2-[3-[2-[2-[3-[[4-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)NCC(=O)NCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)N[C@H](CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[2-[[2-[3-[2-[2-[3-[[4-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid?

The InChIKey is YQPIQNHTYPCIJY-YPRPUZGTSA-N. The full InChI is InChI=1S/C116H163N29O33S2/c1-5-67(2)102(139-115(174)103(68(3)146)140-110(169)82(129-69(4)147)49-73-55-124-78-21-10-8-19-76(73)78)114(173)138-89-65-180-179-64-88(137-109(168)86(54-98(155)156)135-106(165)83(51-75-57-120-66-128-75)132-105(164)81(48-70-25-26-71-17-6-7-18-72(71)47-70)131-107(166)84(52-91(117)148)133-108(167)85(53-92(118)149)134-111(89)170)112(171)136-87(50-74-56-125-79-22-11-9-20-77(74)79)116(175)145-32-14-24-90(145)113(172)127-59-96(153)126-58-95(152)122-31-16-42-177-44-46-178-45-43-176-41-15-30-121-93(150)27-28-94(151)130-80(104(119)163)23-12-13-29-123-97(154)60-141-33-35-142(61-99(157)158)37-39-144(63-101(161)162)40-38-143(36-34-141)62-100(159)160/h6-11,17-22,25-26,47,55-57,66-68,80-90,102-103,124-125,146H,5,12-16,23-24,27-46,48-54,58-65H2,1-4H3,(H2,117,148)(H2,118,149)(H2,119,163)(H,120,128)(H,121,150)(H,122,152)(H,123,154)(H,126,153)(H,127,172)(H,129,147)(H,130,151)(H,131,166)(H,132,164)(H,133,167)(H,134,170)(H,135,165)(H,136,171)(H,137,168)(H,138,173)(H,139,174)(H,140,169)(H,155,156)(H,157,158)(H,159,160)(H,161,162)/t67-,68+,80+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,102-,103-/m0/s1.

What are the key properties of 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[2-[[2-[3-[2-[2-[3-[[4-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid?

2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[2-[[2-[3-[2-[2-[3-[[4-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid has a molecular weight of 2555.88 g/mol, XLogP of -7.01, 64 rotatable bonds, 28 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[2-[[2-[3-[2-[2-[3-[[4-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid is sourced from PubChem (CID 176591169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).