N-[(2S)-1-[[(6R,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9-(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide

C46H46ClN7O13 — CID 162990216

About N-[(2S)-1-[[(6R,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9-(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide

N-[(2S)-1-[[(6R,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9-(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide (PubChem CID 162990216) has the molecular formula C46H46ClN7O13 and a molecular weight of 940.36 g/mol. Its IUPAC name is N-[(2S)-1-[[(6R,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9-(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(6R,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9-(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide
• PubChem CID: 162990216
• Molecular Formula: C46H46ClN7O13
• Molecular Weight: 940.36 g/mol
• Exact Mass: 939.28
• IUPAC Name: N-[(2S)-1-[[(6R,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9-(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide
• SMILES: C[C@H]1OC(=O)C(c2cc(O)cc(O)c2)NC(=O)[C@@H](c2cc(O)cc(O)c2)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)[nH]1
• InChI: InChI=1S/C46H46ClN7O13/c1-23-37(52-42(62)34(15-25-10-6-3-7-11-25)49-40(60)32-12-13-36(47)48-32)44(64)50-33(14-24-8-4-2-5-9-24)41(61)51-35(22-55)43(63)53-38(26-16-28(56)20-29(57)17-26)45(65)54-39(46(66)67-23)27-18-30(58)21-31(59)19-27/h2-13,16-21,23,33-35,37-39,48,55-59H,14-15,22H2,1H3,(H,49,60)(H,50,64)(H,51,61)(H,52,62)(H,53,63)(H,54,65)/t23-,33+,34+,35-,37-,38-,39?/m1/s1
• InChIKey: IGUQVVLOCYHROT-BTXHNRSTSA-N
• XLogP: 1.18
• TPSA: 317.84 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.36
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(6R,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9-(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(6R,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9-(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide (CID 162990216) is N-[(2S)-1-[[(6R,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9-(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(6R,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9-(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(6R,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9-(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide is C[C@H]1OC(=O)C(c2cc(O)cc(O)c2)NC(=O)[C@@H](c2cc(O)cc(O)c2)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)[nH]1.

What is the InChIKey of N-[(2S)-1-[[(6R,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9-(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide?

The InChIKey is IGUQVVLOCYHROT-BTXHNRSTSA-N. The full InChI is InChI=1S/C46H46ClN7O13/c1-23-37(52-42(62)34(15-25-10-6-3-7-11-25)49-40(60)32-12-13-36(47)48-32)44(64)50-33(14-24-8-4-2-5-9-24)41(61)51-35(22-55)43(63)53-38(26-16-28(56)20-29(57)17-26)45(65)54-39(46(66)67-23)27-18-30(58)21-31(59)19-27/h2-13,16-21,23,33-35,37-39,48,55-59H,14-15,22H2,1H3,(H,49,60)(H,50,64)(H,51,61)(H,52,62)(H,53,63)(H,54,65)/t23-,33+,34+,35-,37-,38-,39?/m1/s1.

What are the key properties of N-[(2S)-1-[[(6R,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9-(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide?

N-[(2S)-1-[[(6R,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9-(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide has a molecular weight of 940.36 g/mol, XLogP of 1.18, 11 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(6R,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9-(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 162990216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).