2-[(5R,8S,11S,14S,17S,20S,23R)-23-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-17,20-bis(2-amino-2-oxoethyl)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-(1H-imidazol-5-ylmethyl)-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid

C99H133N25O26S2 — CID 176591213

About 2-[(5R,8S,11S,14S,17S,20S,23R)-23-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-17,20-bis(2-amino-2-oxoethyl)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-(1H-imidazol-5-ylmethyl)-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid

2-[(5R,8S,11S,14S,17S,20S,23R)-23-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-17,20-bis(2-amino-2-oxoethyl)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-(1H-imidazol-5-ylmethyl)-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid (PubChem CID 176591213) has the molecular formula C99H133N25O26S2 and a molecular weight of 2153.44 g/mol. Its IUPAC name is 2-[(5R,8S,11S,14S,17S,20S,23R)-23-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-17,20-bis(2-amino-2-oxoethyl)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-(1H-imidazol-5-ylmethyl)-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5R,8S,11S,14S,17S,20S,23R)-23-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-17,20-bis(2-amino-2-oxoethyl)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-(1H-imidazol-5-ylmethyl)-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid
• PubChem CID: 176591213
• Molecular Formula: C99H133N25O26S2
• Molecular Weight: 2153.44 g/mol
• Exact Mass: 2151.93
• IUPAC Name: 2-[(5R,8S,11S,14S,17S,20S,23R)-23-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-17,20-bis(2-amino-2-oxoethyl)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-(1H-imidazol-5-ylmethyl)-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-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]1CSCSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=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/C99H133N25O26S2/c1-5-54(2)85(118-98(149)86(55(3)125)119-93(144)69(108-56(4)126)37-60-43-105-65-19-10-8-17-63(60)65)97(148)117-76-51-152-53-151-50-75(116-92(143)73(42-81(130)131)114-89(140)70(39-62-45-103-52-107-62)111-88(139)68(36-57-23-24-58-15-6-7-16-59(58)35-57)110-90(141)71(40-78(100)127)112-91(142)72(41-79(101)128)113-94(76)145)95(146)115-74(38-61-44-106-66-20-11-9-18-64(61)66)99(150)124-26-14-22-77(124)96(147)109-67(87(102)138)21-12-13-25-104-80(129)46-120-27-29-121(47-82(132)133)31-33-123(49-84(136)137)34-32-122(30-28-120)48-83(134)135/h6-11,15-20,23-24,35,43-45,52,54-55,67-77,85-86,105-106,125H,5,12-14,21-22,25-34,36-42,46-51,53H2,1-4H3,(H2,100,127)(H2,101,128)(H2,102,138)(H,103,107)(H,104,129)(H,108,126)(H,109,147)(H,110,141)(H,111,139)(H,112,142)(H,113,145)(H,114,140)(H,115,146)(H,116,143)(H,117,148)(H,118,149)(H,119,144)(H,130,131)(H,132,133)(H,134,135)(H,136,137)/t54-,55+,67+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,85-,86-/m0/s1
• InChIKey: AXBOXTRWBMVMDT-MHDXCWJJSA-N
• XLogP: -5.04
• TPSA: 770.53 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 29
• Rotatable Bonds: 43
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2153.44
LogP ≤ 5	-5.04
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,8S,11S,14S,17S,20S,23R)-23-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-17,20-bis(2-amino-2-oxoethyl)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-(1H-imidazol-5-ylmethyl)-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid?

The IUPAC name of 2-[(5R,8S,11S,14S,17S,20S,23R)-23-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-17,20-bis(2-amino-2-oxoethyl)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-(1H-imidazol-5-ylmethyl)-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid (CID 176591213) is 2-[(5R,8S,11S,14S,17S,20S,23R)-23-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-17,20-bis(2-amino-2-oxoethyl)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-(1H-imidazol-5-ylmethyl)-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid.

What is the SMILES notation for 2-[(5R,8S,11S,14S,17S,20S,23R)-23-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-17,20-bis(2-amino-2-oxoethyl)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-(1H-imidazol-5-ylmethyl)-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid?

The canonical SMILES for 2-[(5R,8S,11S,14S,17S,20S,23R)-23-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-17,20-bis(2-amino-2-oxoethyl)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-(1H-imidazol-5-ylmethyl)-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-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]1CSCSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=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-[(5R,8S,11S,14S,17S,20S,23R)-23-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-17,20-bis(2-amino-2-oxoethyl)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-(1H-imidazol-5-ylmethyl)-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid?

The InChIKey is AXBOXTRWBMVMDT-MHDXCWJJSA-N. The full InChI is InChI=1S/C99H133N25O26S2/c1-5-54(2)85(118-98(149)86(55(3)125)119-93(144)69(108-56(4)126)37-60-43-105-65-19-10-8-17-63(60)65)97(148)117-76-51-152-53-151-50-75(116-92(143)73(42-81(130)131)114-89(140)70(39-62-45-103-52-107-62)111-88(139)68(36-57-23-24-58-15-6-7-16-59(58)35-57)110-90(141)71(40-78(100)127)112-91(142)72(41-79(101)128)113-94(76)145)95(146)115-74(38-61-44-106-66-20-11-9-18-64(61)66)99(150)124-26-14-22-77(124)96(147)109-67(87(102)138)21-12-13-25-104-80(129)46-120-27-29-121(47-82(132)133)31-33-123(49-84(136)137)34-32-122(30-28-120)48-83(134)135/h6-11,15-20,23-24,35,43-45,52,54-55,67-77,85-86,105-106,125H,5,12-14,21-22,25-34,36-42,46-51,53H2,1-4H3,(H2,100,127)(H2,101,128)(H2,102,138)(H,103,107)(H,104,129)(H,108,126)(H,109,147)(H,110,141)(H,111,139)(H,112,142)(H,113,145)(H,114,140)(H,115,146)(H,116,143)(H,117,148)(H,118,149)(H,119,144)(H,130,131)(H,132,133)(H,134,135)(H,136,137)/t54-,55+,67+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,85-,86-/m0/s1.

What are the key properties of 2-[(5R,8S,11S,14S,17S,20S,23R)-23-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-17,20-bis(2-amino-2-oxoethyl)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-(1H-imidazol-5-ylmethyl)-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid?

2-[(5R,8S,11S,14S,17S,20S,23R)-23-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-17,20-bis(2-amino-2-oxoethyl)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-(1H-imidazol-5-ylmethyl)-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid has a molecular weight of 2153.44 g/mol, XLogP of -5.04, 43 rotatable bonds, 24 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,8S,11S,14S,17S,20S,23R)-23-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-17,20-bis(2-amino-2-oxoethyl)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-(1H-imidazol-5-ylmethyl)-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid is sourced from PubChem (CID 176591213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).