(2S,5S,8S,16R)-16-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,10,17-tetraoxo-1,4,7,11-tetrazacycloheptadecane-8-carboxamide

C39H46N8O7 — CID 56596903

IUPAC(2S,5S,8S,16R)-16-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,10,17-tetraoxo-1,4,7,11-tetrazacycloheptadecane-8-carboxamide
SMILESNC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C39H46N8O7/c40-28(18-24-13-15-26(48)16-14-24)36(51)44-30-12-6-7-17-42-34(49)21-31(35(41)50)45-38(53)32(19-23-8-2-1-3-9-23)46-39(54)33(47-37(30)52)20-25-22-43-29-11-5-4-10-27(25)29/h1-5,8-11,13-16,22,28,30-33,43,48H,6-7,12,17-21,40H2,(H2,41,50)(H,42,49)(H,44,51)(H,45,53)(H,46,54)(H,47,52)/t28-,30+,31-,32-,33-/m0/s1
InChIKeyOKFCZQOQWOKJMP-QDRJTDBGSA-N
MW738.85 g/mol
LogP0.34
Rot. Bonds9

About (2S,5S,8S,16R)-16-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,10,17-tetraoxo-1,4,7,11-tetrazacycloheptadecane-8-carboxamide

(2S,5S,8S,16R)-16-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,10,17-tetraoxo-1,4,7,11-tetrazacycloheptadecane-8-carboxamide (PubChem CID 56596903) has the molecular formula C39H46N8O7 and a molecular weight of 738.85 g/mol. Its IUPAC name is (2S,5S,8S,16R)-16-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,10,17-tetraoxo-1,4,7,11-tetrazacycloheptadecane-8-carboxamide.

Molecular Properties

Compound Name(2S,5S,8S,16R)-16-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,10,17-tetraoxo-1,4,7,11-tetrazacycloheptadecane-8-carboxamide
PubChem CID56596903
Molecular FormulaC39H46N8O7
Molecular Weight738.85 g/mol
Exact Mass738.35
IUPAC Name(2S,5S,8S,16R)-16-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,10,17-tetraoxo-1,4,7,11-tetrazacycloheptadecane-8-carboxamide
SMILESNC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C39H46N8O7/c40-28(18-24-13-15-26(48)16-14-24)36(51)44-30-12-6-7-17-42-34(49)21-31(35(41)50)45-38(53)32(19-23-8-2-1-3-9-23)46-39(54)33(47-37(30)52)20-25-22-43-29-11-5-4-10-27(25)29/h1-5,8-11,13-16,22,28,30-33,43,48H,6-7,12,17-21,40H2,(H2,41,50)(H,42,49)(H,44,51)(H,45,53)(H,46,54)(H,47,52)/t28-,30+,31-,32-,33-/m0/s1
InChIKeyOKFCZQOQWOKJMP-QDRJTDBGSA-N
XLogP0.34
TPSA250.63 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.85
LogP ≤ 50.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze (2S,5S,8S,16R)-16-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,10,17-tetraoxo-1,4,7,11-tetrazacycloheptadecane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,16R)-16-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,10,17-tetraoxo-1,4,7,11-tetrazacycloheptadecane-8-carboxamide?
The IUPAC name of (2S,5S,8S,16R)-16-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,10,17-tetraoxo-1,4,7,11-tetrazacycloheptadecane-8-carboxamide (CID 56596903) is (2S,5S,8S,16R)-16-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,10,17-tetraoxo-1,4,7,11-tetrazacycloheptadecane-8-carboxamide.
What is the SMILES notation for (2S,5S,8S,16R)-16-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,10,17-tetraoxo-1,4,7,11-tetrazacycloheptadecane-8-carboxamide?
The canonical SMILES for (2S,5S,8S,16R)-16-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,10,17-tetraoxo-1,4,7,11-tetrazacycloheptadecane-8-carboxamide is NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1.
What is the InChIKey of (2S,5S,8S,16R)-16-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,10,17-tetraoxo-1,4,7,11-tetrazacycloheptadecane-8-carboxamide?
The InChIKey is OKFCZQOQWOKJMP-QDRJTDBGSA-N. The full InChI is InChI=1S/C39H46N8O7/c40-28(18-24-13-15-26(48)16-14-24)36(51)44-30-12-6-7-17-42-34(49)21-31(35(41)50)45-38(53)32(19-23-8-2-1-3-9-23)46-39(54)33(47-37(30)52)20-25-22-43-29-11-5-4-10-27(25)29/h1-5,8-11,13-16,22,28,30-33,43,48H,6-7,12,17-21,40H2,(H2,41,50)(H,42,49)(H,44,51)(H,45,53)(H,46,54)(H,47,52)/t28-,30+,31-,32-,33-/m0/s1.
What are the key properties of (2S,5S,8S,16R)-16-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,10,17-tetraoxo-1,4,7,11-tetrazacycloheptadecane-8-carboxamide?
(2S,5S,8S,16R)-16-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,10,17-tetraoxo-1,4,7,11-tetrazacycloheptadecane-8-carboxamide has a molecular weight of 738.85 g/mol, XLogP of 0.34, 9 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,16R)-16-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,10,17-tetraoxo-1,4,7,11-tetrazacycloheptadecane-8-carboxamide is sourced from PubChem (CID 56596903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).