12-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-4-[[(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]-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-12-oxododecanoic acid

C106H148N26O28S2 — CID 176591059

About 12-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-4-[[(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]-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-12-oxododecanoic acid

12-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-4-[[(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]-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-12-oxododecanoic acid (PubChem CID 176591059) has the molecular formula C106H148N26O28S2 and a molecular weight of 2298.64 g/mol. Its IUPAC name is 12-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-4-[[(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]-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-12-oxododecanoic acid.

Molecular Properties

• Compound Name: 12-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-4-[[(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]-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-12-oxododecanoic acid
• PubChem CID: 176591059
• Molecular Formula: C106H148N26O28S2
• Molecular Weight: 2298.64 g/mol
• Exact Mass: 2297.04
• IUPAC Name: 12-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-4-[[(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]-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-12-oxododecanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCCCCCCC(=O)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)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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C106H148N26O28S2/c1-4-60(2)92(126-105(159)93(61(3)133)127-100(154)73(42-62-49-112-69-25-16-13-22-66(62)69)116-85(136)30-11-9-7-5-6-8-10-12-31-87(138)139)104(158)125-81-58-162-161-57-80(124-99(153)78(48-88(140)141)122-96(150)75(45-65-52-110-59-115-65)119-95(149)74(43-63-50-113-70-26-17-14-23-67(63)70)118-97(151)76(46-83(107)134)120-98(152)77(47-84(108)135)121-101(81)155)102(156)123-79(44-64-51-114-71-27-18-15-24-68(64)71)106(160)132-33-21-29-82(132)103(157)117-72(94(109)148)28-19-20-32-111-86(137)53-128-34-36-129(54-89(142)143)38-40-131(56-91(146)147)41-39-130(37-35-128)55-90(144)145/h13-18,22-27,49-52,59-61,72-82,92-93,112-114,133H,4-12,19-21,28-48,53-58H2,1-3H3,(H2,107,134)(H2,108,135)(H2,109,148)(H,110,115)(H,111,137)(H,116,136)(H,117,157)(H,118,151)(H,119,149)(H,120,152)(H,121,155)(H,122,150)(H,123,156)(H,124,153)(H,125,158)(H,126,159)(H,127,154)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,146,147)/t60-,61+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,92-,93-/m0/s1
• InChIKey: WWVOXDVLLUSYIX-MHPLKVPNSA-N
• XLogP: -2.79
• TPSA: 823.62 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 30
• Rotatable Bonds: 54
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2298.64
LogP ≤ 5	-2.79
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	30

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 12-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-4-[[(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]-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-12-oxododecanoic acid?

The IUPAC name of 12-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-4-[[(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]-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-12-oxododecanoic acid (CID 176591059) is 12-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-4-[[(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]-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-12-oxododecanoic acid.

What is the SMILES notation for 12-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-4-[[(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]-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-12-oxododecanoic acid?

The canonical SMILES for 12-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-4-[[(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]-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-12-oxododecanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCCCCCCC(=O)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)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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of 12-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-4-[[(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]-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-12-oxododecanoic acid?

The InChIKey is WWVOXDVLLUSYIX-MHPLKVPNSA-N. The full InChI is InChI=1S/C106H148N26O28S2/c1-4-60(2)92(126-105(159)93(61(3)133)127-100(154)73(42-62-49-112-69-25-16-13-22-66(62)69)116-85(136)30-11-9-7-5-6-8-10-12-31-87(138)139)104(158)125-81-58-162-161-57-80(124-99(153)78(48-88(140)141)122-96(150)75(45-65-52-110-59-115-65)119-95(149)74(43-63-50-113-70-26-17-14-23-67(63)70)118-97(151)76(46-83(107)134)120-98(152)77(47-84(108)135)121-101(81)155)102(156)123-79(44-64-51-114-71-27-18-15-24-68(64)71)106(160)132-33-21-29-82(132)103(157)117-72(94(109)148)28-19-20-32-111-86(137)53-128-34-36-129(54-89(142)143)38-40-131(56-91(146)147)41-39-130(37-35-128)55-90(144)145/h13-18,22-27,49-52,59-61,72-82,92-93,112-114,133H,4-12,19-21,28-48,53-58H2,1-3H3,(H2,107,134)(H2,108,135)(H2,109,148)(H,110,115)(H,111,137)(H,116,136)(H,117,157)(H,118,151)(H,119,149)(H,120,152)(H,121,155)(H,122,150)(H,123,156)(H,124,153)(H,125,158)(H,126,159)(H,127,154)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,146,147)/t60-,61+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,92-,93-/m0/s1.

What are the key properties of 12-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-4-[[(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]-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-12-oxododecanoic acid?

12-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-4-[[(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]-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-12-oxododecanoic acid has a molecular weight of 2298.64 g/mol, XLogP of -2.79, 54 rotatable bonds, 26 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-4-[[(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]-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-12-oxododecanoic acid is sourced from PubChem (CID 176591059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).