2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-cyclohexylacetyl]amino]-16-(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]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-methyl-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

C98H131N25O25S2 — CID 176591259

About 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-cyclohexylacetyl]amino]-16-(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]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-methyl-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-[[(3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-cyclohexylacetyl]amino]-16-(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]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-methyl-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 176591259) has the molecular formula C98H131N25O25S2 and a molecular weight of 2123.41 g/mol. Its IUPAC name is 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-cyclohexylacetyl]amino]-16-(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]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-methyl-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-[[(3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-cyclohexylacetyl]amino]-16-(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]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-methyl-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: 176591259
• Molecular Formula: C98H131N25O25S2
• Molecular Weight: 2123.41 g/mol
• Exact Mass: 2121.92
• IUPAC Name: 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-cyclohexylacetyl]amino]-16-(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]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-methyl-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(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)N[C@H](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)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](C)NC1=O)C1CCCCC1)[C@@H](C)O
• InChI: InChI=1S/C98H131N25O25S2/c1-54-87(137)110-71(42-77(99)126)90(140)111-68(38-57-24-25-58-15-7-8-18-60(58)37-57)88(138)112-70(41-63-46-101-53-106-63)89(139)113-72(43-79(128)129)91(141)115-75(52-150-149-51-74(93(143)107-54)116-97(147)84(59-16-5-4-6-17-59)118-96(146)83(55(2)124)117-92(142)69(108-56(3)125)39-61-44-104-66-21-10-9-19-64(61)66)94(144)114-73(40-62-45-105-86-65(62)20-13-27-103-86)98(148)123-28-14-23-76(123)95(145)109-67(85(100)136)22-11-12-26-102-78(127)47-119-29-31-120(48-80(130)131)33-35-122(50-82(134)135)36-34-121(32-30-119)49-81(132)133/h7-10,13,15,18-21,24-25,27,37,44-46,53-55,59,67-76,83-84,104,124H,4-6,11-12,14,16-17,22-23,26,28-36,38-43,47-52H2,1-3H3,(H2,99,126)(H2,100,136)(H,101,106)(H,102,127)(H,103,105)(H,107,143)(H,108,125)(H,109,145)(H,110,137)(H,111,140)(H,112,138)(H,113,139)(H,114,144)(H,115,141)(H,116,147)(H,117,142)(H,118,146)(H,128,129)(H,130,131)(H,132,133)(H,134,135)/t54-,55+,67+,68-,69-,70-,71-,72-,73-,74-,75-,76-,83?,84-/m0/s1
• InChIKey: QRDOVKNAWJRTKX-IPUMZTKFSA-N
• XLogP: -4.01
• TPSA: 740.33 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 29
• Rotatable Bonds: 40
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2123.41
LogP ≤ 5	-4.01
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	29

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-[[(3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-cyclohexylacetyl]amino]-16-(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]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-methyl-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-[[(3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-cyclohexylacetyl]amino]-16-(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]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-methyl-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 176591259) is 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-cyclohexylacetyl]amino]-16-(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]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-methyl-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-[[(3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-cyclohexylacetyl]amino]-16-(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]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-methyl-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-[[(3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-cyclohexylacetyl]amino]-16-(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]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-methyl-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(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)N[C@H](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)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](C)NC1=O)C1CCCCC1)[C@@H](C)O.

What is the InChIKey of 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-cyclohexylacetyl]amino]-16-(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]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-methyl-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 QRDOVKNAWJRTKX-IPUMZTKFSA-N. The full InChI is InChI=1S/C98H131N25O25S2/c1-54-87(137)110-71(42-77(99)126)90(140)111-68(38-57-24-25-58-15-7-8-18-60(58)37-57)88(138)112-70(41-63-46-101-53-106-63)89(139)113-72(43-79(128)129)91(141)115-75(52-150-149-51-74(93(143)107-54)116-97(147)84(59-16-5-4-6-17-59)118-96(146)83(55(2)124)117-92(142)69(108-56(3)125)39-61-44-104-66-21-10-9-19-64(61)66)94(144)114-73(40-62-45-105-86-65(62)20-13-27-103-86)98(148)123-28-14-23-76(123)95(145)109-67(85(100)136)22-11-12-26-102-78(127)47-119-29-31-120(48-80(130)131)33-35-122(50-82(134)135)36-34-121(32-30-119)49-81(132)133/h7-10,13,15,18-21,24-25,27,37,44-46,53-55,59,67-76,83-84,104,124H,4-6,11-12,14,16-17,22-23,26,28-36,38-43,47-52H2,1-3H3,(H2,99,126)(H2,100,136)(H,101,106)(H,102,127)(H,103,105)(H,107,143)(H,108,125)(H,109,145)(H,110,137)(H,111,140)(H,112,138)(H,113,139)(H,114,144)(H,115,141)(H,116,147)(H,117,142)(H,118,146)(H,128,129)(H,130,131)(H,132,133)(H,134,135)/t54-,55+,67+,68-,69-,70-,71-,72-,73-,74-,75-,76-,83?,84-/m0/s1.

What are the key properties of 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-cyclohexylacetyl]amino]-16-(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]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-methyl-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-[[(3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-cyclohexylacetyl]amino]-16-(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]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-methyl-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 2123.41 g/mol, XLogP of -4.01, 40 rotatable bonds, 23 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-cyclohexylacetyl]amino]-16-(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]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-19-methyl-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 176591259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).