(2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(4R)-4-carboxy-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

C93H122N24O28S2 — CID 176616522

About (2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(4R)-4-carboxy-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(4R)-4-carboxy-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 176616522) has the molecular formula C93H122N24O28S2 and a molecular weight of 2088.27 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(4R)-4-carboxy-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(4R)-4-carboxy-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 176616522
• Molecular Formula: C93H122N24O28S2
• Molecular Weight: 2088.27 g/mol
• Exact Mass: 2086.83
• IUPAC Name: (2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(4R)-4-carboxy-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC[C@@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=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)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)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/C93H122N24O28S2/c1-4-48(2)79(111-90(140)80(49(3)118)112-86(136)61(30-50-37-97-57-15-8-5-12-54(50)57)102-73(121)20-19-60(92(142)143)101-74(122)41-113-22-24-114(42-76(125)126)26-28-116(44-78(129)130)29-27-115(25-23-113)43-77(127)128)89(139)110-69-46-147-146-45-68(88(138)108-67(91(141)117-21-11-18-70(117)93(144)145)32-52-39-99-59-17-10-7-14-56(52)59)109-85(135)66(36-75(123)124)107-82(132)63(33-53-40-96-47-100-53)104-81(131)62(31-51-38-98-58-16-9-6-13-55(51)58)103-83(133)64(34-71(94)119)105-84(134)65(35-72(95)120)106-87(69)137/h5-10,12-17,37-40,47-49,60-70,79-80,97-99,118H,4,11,18-36,41-46H2,1-3H3,(H2,94,119)(H2,95,120)(H,96,100)(H,101,122)(H,102,121)(H,103,133)(H,104,131)(H,105,134)(H,106,137)(H,107,132)(H,108,138)(H,109,135)(H,110,139)(H,111,140)(H,112,136)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,142,143)(H,144,145)/t48-,49+,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,79-,80-/m0/s1
• InChIKey: QDPBYYRDFCYDIC-CEXFYYQASA-N
• XLogP: -5.59
• TPSA: 788.73 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 29
• Rotatable Bonds: 41
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2088.27
LogP ≤ 5	-5.59
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(4R)-4-carboxy-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(4R)-4-carboxy-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 176616522) is (2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(4R)-4-carboxy-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(4R)-4-carboxy-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(4R)-4-carboxy-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC[C@@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=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)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)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 (2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(4R)-4-carboxy-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is QDPBYYRDFCYDIC-CEXFYYQASA-N. The full InChI is InChI=1S/C93H122N24O28S2/c1-4-48(2)79(111-90(140)80(49(3)118)112-86(136)61(30-50-37-97-57-15-8-5-12-54(50)57)102-73(121)20-19-60(92(142)143)101-74(122)41-113-22-24-114(42-76(125)126)26-28-116(44-78(129)130)29-27-115(25-23-113)43-77(127)128)89(139)110-69-46-147-146-45-68(88(138)108-67(91(141)117-21-11-18-70(117)93(144)145)32-52-39-99-59-17-10-7-14-56(52)59)109-85(135)66(36-75(123)124)107-82(132)63(33-53-40-96-47-100-53)104-81(131)62(31-51-38-98-58-16-9-6-13-55(51)58)103-83(133)64(34-71(94)119)105-84(134)65(35-72(95)120)106-87(69)137/h5-10,12-17,37-40,47-49,60-70,79-80,97-99,118H,4,11,18-36,41-46H2,1-3H3,(H2,94,119)(H2,95,120)(H,96,100)(H,101,122)(H,102,121)(H,103,133)(H,104,131)(H,105,134)(H,106,137)(H,107,132)(H,108,138)(H,109,135)(H,110,139)(H,111,140)(H,112,136)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,142,143)(H,144,145)/t48-,49+,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,79-,80-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(4R)-4-carboxy-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(4R)-4-carboxy-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 2088.27 g/mol, XLogP of -5.59, 41 rotatable bonds, 25 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(4R)-4-carboxy-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 176616522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).