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

C98H136N22O24S2 — CID 176634130

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

2-[23-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4,4-dimethylpentanoyl]amino]-17-(2-amino-2-oxoethyl)-5-[[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-20-(piperidin-4-ylmethyl)-11-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid (PubChem CID 176634130) has the molecular formula C98H136N22O24S2 and a molecular weight of 2070.43 g/mol. Its IUPAC name is 2-[23-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4,4-dimethylpentanoyl]amino]-17-(2-amino-2-oxoethyl)-5-[[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-20-(piperidin-4-ylmethyl)-11-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[23-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4,4-dimethylpentanoyl]amino]-17-(2-amino-2-oxoethyl)-5-[[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-20-(piperidin-4-ylmethyl)-11-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid
• PubChem CID: 176634130
• Molecular Formula: C98H136N22O24S2
• Molecular Weight: 2070.43 g/mol
• Exact Mass: 2068.95
• IUPAC Name: 2-[23-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4,4-dimethylpentanoyl]amino]-17-(2-amino-2-oxoethyl)-5-[[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-20-(piperidin-4-ylmethyl)-11-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid
• SMILES: CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CC(C)(C)C)C(=O)NC1CSCSCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC2C(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(CC(N)=O)NC(=O)C(CC2CCNCC2)NC1=O)C(C)O
• InChI: InChI=1S/C98H136N22O24S2/c1-56(121)85(115-92(139)71(105-57(2)122)42-62-47-103-66-19-10-8-17-64(62)66)96(143)112-75(46-98(3,4)5)93(140)114-76-53-145-55-146-54-77(95(142)111-74(97(144)120-30-14-22-78(120)86(100)133)43-63-48-104-67-20-11-9-18-65(63)67)113-91(138)73(45-81(125)126)110-87(134)68(21-12-13-27-102-80(124)49-116-31-33-117(50-82(127)128)35-37-119(52-84(131)132)38-36-118(34-32-116)51-83(129)130)106-88(135)70(41-59-23-24-60-15-6-7-16-61(60)39-59)107-90(137)72(44-79(99)123)109-89(136)69(108-94(76)141)40-58-25-28-101-29-26-58/h6-11,15-20,23-24,39,47-48,56,58,68-78,85,101,103-104,121H,12-14,21-22,25-38,40-46,49-55H2,1-5H3,(H2,99,123)(H2,100,133)(H,102,124)(H,105,122)(H,106,135)(H,107,137)(H,108,141)(H,109,136)(H,110,134)(H,111,142)(H,112,143)(H,113,138)(H,114,140)(H,115,139)(H,125,126)(H,127,128)(H,129,130)(H,131,132)
• InChIKey: AMQCSTMWBODZBU-UHFFFAOYSA-N
• XLogP: -2.58
• TPSA: 681.69 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 27
• Rotatable Bonds: 38
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2070.43
LogP ≤ 5	-2.58
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[23-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4,4-dimethylpentanoyl]amino]-17-(2-amino-2-oxoethyl)-5-[[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-20-(piperidin-4-ylmethyl)-11-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid (CID 176634130) is 2-[23-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4,4-dimethylpentanoyl]amino]-17-(2-amino-2-oxoethyl)-5-[[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-20-(piperidin-4-ylmethyl)-11-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid.

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

The canonical SMILES for 2-[23-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4,4-dimethylpentanoyl]amino]-17-(2-amino-2-oxoethyl)-5-[[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-20-(piperidin-4-ylmethyl)-11-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid is CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CC(C)(C)C)C(=O)NC1CSCSCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC2C(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(CC(N)=O)NC(=O)C(CC2CCNCC2)NC1=O)C(C)O.

What is the InChIKey of 2-[23-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4,4-dimethylpentanoyl]amino]-17-(2-amino-2-oxoethyl)-5-[[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-20-(piperidin-4-ylmethyl)-11-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid?

The InChIKey is AMQCSTMWBODZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H136N22O24S2/c1-56(121)85(115-92(139)71(105-57(2)122)42-62-47-103-66-19-10-8-17-64(62)66)96(143)112-75(46-98(3,4)5)93(140)114-76-53-145-55-146-54-77(95(142)111-74(97(144)120-30-14-22-78(120)86(100)133)43-63-48-104-67-20-11-9-18-65(63)67)113-91(138)73(45-81(125)126)110-87(134)68(21-12-13-27-102-80(124)49-116-31-33-117(50-82(127)128)35-37-119(52-84(131)132)38-36-118(34-32-116)51-83(129)130)106-88(135)70(41-59-23-24-60-15-6-7-16-61(60)39-59)107-90(137)72(44-79(99)123)109-89(136)69(108-94(76)141)40-58-25-28-101-29-26-58/h6-11,15-20,23-24,39,47-48,56,58,68-78,85,101,103-104,121H,12-14,21-22,25-38,40-46,49-55H2,1-5H3,(H2,99,123)(H2,100,133)(H,102,124)(H,105,122)(H,106,135)(H,107,137)(H,108,141)(H,109,136)(H,110,134)(H,111,142)(H,112,143)(H,113,138)(H,114,140)(H,115,139)(H,125,126)(H,127,128)(H,129,130)(H,131,132).

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

2-[23-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4,4-dimethylpentanoyl]amino]-17-(2-amino-2-oxoethyl)-5-[[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-20-(piperidin-4-ylmethyl)-11-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid has a molecular weight of 2070.43 g/mol, XLogP of -2.58, 38 rotatable bonds, 22 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[23-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4,4-dimethylpentanoyl]amino]-17-(2-amino-2-oxoethyl)-5-[[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-14-(naphthalen-2-ylmethyl)-7,10,13,16,19,22-hexaoxo-20-(piperidin-4-ylmethyl)-11-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1,3-dithia-6,9,12,15,18,21-hexazacyclotetracos-8-yl]acetic acid is sourced from PubChem (CID 176634130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).