2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[[(3S,6S,9R,12S,15S,20S)-20-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-6-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloicos-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C68H98N14O18 — CID 167151050

About 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[[(3S,6S,9R,12S,15S,20S)-20-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-6-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloicos-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[[(3S,6S,9R,12S,15S,20S)-20-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-6-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloicos-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 167151050) has the molecular formula C68H98N14O18 and a molecular weight of 1399.61 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[[(3S,6S,9R,12S,15S,20S)-20-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-6-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloicos-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[[(3S,6S,9R,12S,15S,20S)-20-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-6-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloicos-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 167151050
• Molecular Formula: C68H98N14O18
• Molecular Weight: 1399.61 g/mol
• Exact Mass: 1398.72
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[[(3S,6S,9R,12S,15S,20S)-20-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-6-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloicos-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CNCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCCC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C68H98N14O18/c1-42(84)56(41-83)77-63(95)51-18-10-9-17-50(72-65(97)53(33-44-13-5-4-6-14-44)71-57(87)37-79-25-27-80(38-58(88)89)29-31-82(40-60(92)93)32-30-81(28-26-79)39-59(90)91)62(94)75-54(34-45-20-22-47(86)23-21-45)66(98)76-55(35-46-36-70-49-16-8-7-15-48(46)49)67(99)73-52(19-11-12-24-69-3)64(96)78-61(43(2)85)68(100)74-51/h4-8,13-16,20-23,36,42-43,50-56,61,69-70,83-86H,9-12,17-19,24-35,37-41H2,1-3H3,(H,71,87)(H,72,97)(H,73,99)(H,74,100)(H,75,94)(H,76,98)(H,77,95)(H,78,96)(H,88,89)(H,90,91)(H,92,93)/t42-,43-,50+,51+,52+,53-,54+,55-,56-,61+/m1/s1
• InChIKey: ZAKCFFVUJPSXNX-GWFGCHSFSA-N
• XLogP: -3.03
• TPSA: 466.40 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.61
LogP ≤ 5	-3.03
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[[(3S,6S,9R,12S,15S,20S)-20-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-6-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloicos-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[[(3S,6S,9R,12S,15S,20S)-20-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-6-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloicos-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 167151050) is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[[(3S,6S,9R,12S,15S,20S)-20-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-6-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloicos-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[[(3S,6S,9R,12S,15S,20S)-20-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-6-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloicos-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[[(3S,6S,9R,12S,15S,20S)-20-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-6-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloicos-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CNCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCCC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[[(3S,6S,9R,12S,15S,20S)-20-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-6-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloicos-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is ZAKCFFVUJPSXNX-GWFGCHSFSA-N. The full InChI is InChI=1S/C68H98N14O18/c1-42(84)56(41-83)77-63(95)51-18-10-9-17-50(72-65(97)53(33-44-13-5-4-6-14-44)71-57(87)37-79-25-27-80(38-58(88)89)29-31-82(40-60(92)93)32-30-81(28-26-79)39-59(90)91)62(94)75-54(34-45-20-22-47(86)23-21-45)66(98)76-55(35-46-36-70-49-16-8-7-15-48(46)49)67(99)73-52(19-11-12-24-69-3)64(96)78-61(43(2)85)68(100)74-51/h4-8,13-16,20-23,36,42-43,50-56,61,69-70,83-86H,9-12,17-19,24-35,37-41H2,1-3H3,(H,71,87)(H,72,97)(H,73,99)(H,74,100)(H,75,94)(H,76,98)(H,77,95)(H,78,96)(H,88,89)(H,90,91)(H,92,93)/t42-,43-,50+,51+,52+,53-,54+,55-,56-,61+/m1/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[[(3S,6S,9R,12S,15S,20S)-20-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-6-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloicos-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[[(3S,6S,9R,12S,15S,20S)-20-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-6-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloicos-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1399.61 g/mol, XLogP of -3.03, 27 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[[(3S,6S,9R,12S,15S,20S)-20-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-6-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloicos-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 167151050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).