2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-ethylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]cyclohexyl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-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

C106H145N27O27S2 — CID 176591062

About 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-ethylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]cyclohexyl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-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)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-ethylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]cyclohexyl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-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 176591062) has the molecular formula C106H145N27O27S2 and a molecular weight of 2293.62 g/mol. Its IUPAC name is 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-ethylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]cyclohexyl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-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)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-ethylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]cyclohexyl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-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: 176591062
• Molecular Formula: C106H145N27O27S2
• Molecular Weight: 2293.62 g/mol
• Exact Mass: 2292.02
• IUPAC Name: 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-ethylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]cyclohexyl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-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: CCC(CC)[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]c3ncccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCCNC(=O)CC2CCC(NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)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/C106H145N27O27S2/c1-5-62(6-2)92(128-104(158)91(58(3)134)127-100(154)74(116-59(4)135)42-65-48-113-71-19-10-9-17-69(65)71)105(159)126-81-56-162-161-55-80(125-99(153)78(47-87(140)141)123-96(150)75(44-68-50-110-57-115-68)120-95(149)73(40-61-22-25-63-15-7-8-16-64(63)39-61)119-97(151)76(45-83(107)136)121-98(152)77(46-84(108)137)122-101(81)155)102(156)124-79(43-66-49-114-94-70(66)18-13-29-112-94)106(160)133-30-14-21-82(133)103(157)118-72(93(109)148)20-11-12-28-111-85(138)41-60-23-26-67(27-24-60)117-86(139)51-129-31-33-130(52-88(142)143)35-37-132(54-90(146)147)38-36-131(34-32-129)53-89(144)145/h7-10,13,15-19,22,25,29,39,48-50,57-58,60,62,67,72-82,91-92,113,134H,5-6,11-12,14,20-21,23-24,26-28,30-38,40-47,51-56H2,1-4H3,(H2,107,136)(H2,108,137)(H2,109,148)(H,110,115)(H,111,138)(H,112,114)(H,116,135)(H,117,139)(H,118,157)(H,119,151)(H,120,149)(H,121,152)(H,122,155)(H,123,150)(H,124,156)(H,125,153)(H,126,159)(H,127,154)(H,128,158)(H,140,141)(H,142,143)(H,144,145)(H,146,147)/t58-,60?,67?,72-,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,91+,92+/m1/s1
• InChIKey: BOVMMKJQJPJKTA-VWFURHTOSA-N
• XLogP: -4.23
• TPSA: 812.52 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 31
• Rotatable Bonds: 47
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2293.62
LogP ≤ 5	-4.23
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	31

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)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-ethylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]cyclohexyl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-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)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-ethylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]cyclohexyl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-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 176591062) is 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-ethylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]cyclohexyl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-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)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-ethylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]cyclohexyl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-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)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-ethylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]cyclohexyl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-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 CCC(CC)[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]c3ncccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCCNC(=O)CC2CCC(NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)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)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-ethylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]cyclohexyl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-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 BOVMMKJQJPJKTA-VWFURHTOSA-N. The full InChI is InChI=1S/C106H145N27O27S2/c1-5-62(6-2)92(128-104(158)91(58(3)134)127-100(154)74(116-59(4)135)42-65-48-113-71-19-10-9-17-69(65)71)105(159)126-81-56-162-161-55-80(125-99(153)78(47-87(140)141)123-96(150)75(44-68-50-110-57-115-68)120-95(149)73(40-61-22-25-63-15-7-8-16-64(63)39-61)119-97(151)76(45-83(107)136)121-98(152)77(46-84(108)137)122-101(81)155)102(156)124-79(43-66-49-114-94-70(66)18-13-29-112-94)106(160)133-30-14-21-82(133)103(157)118-72(93(109)148)20-11-12-28-111-85(138)41-60-23-26-67(27-24-60)117-86(139)51-129-31-33-130(52-88(142)143)35-37-132(54-90(146)147)38-36-131(34-32-129)53-89(144)145/h7-10,13,15-19,22,25,29,39,48-50,57-58,60,62,67,72-82,91-92,113,134H,5-6,11-12,14,20-21,23-24,26-28,30-38,40-47,51-56H2,1-4H3,(H2,107,136)(H2,108,137)(H2,109,148)(H,110,115)(H,111,138)(H,112,114)(H,116,135)(H,117,139)(H,118,157)(H,119,151)(H,120,149)(H,121,152)(H,122,155)(H,123,150)(H,124,156)(H,125,153)(H,126,159)(H,127,154)(H,128,158)(H,140,141)(H,142,143)(H,144,145)(H,146,147)/t58-,60?,67?,72-,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,91+,92+/m1/s1.

What are the key properties of 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-ethylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]cyclohexyl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-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)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-ethylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]cyclohexyl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-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 2293.62 g/mol, XLogP of -4.23, 47 rotatable bonds, 25 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-ethylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]cyclohexyl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-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 176591062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).