(2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide

C40H48N8O7 — CID 56596877

IUPAC(2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide
SMILESNC(=O)[C@@H]1CCC(=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/C40H48N8O7/c41-29(20-25-13-15-27(49)16-14-25)37(52)46-32-12-6-7-19-43-35(50)18-17-31(36(42)51)45-39(54)33(21-24-8-2-1-3-9-24)47-40(55)34(48-38(32)53)22-26-23-44-30-11-5-4-10-28(26)30/h1-5,8-11,13-16,23,29,31-34,44,49H,6-7,12,17-22,41H2,(H2,42,51)(H,43,50)(H,45,54)(H,46,52)(H,47,55)(H,48,53)/t29-,31-,32+,33-,34-/m0/s1
InChIKeyPDQXVLDMHVDKTN-XMUXIZPSSA-N
MW752.87 g/mol
LogP0.73
Rot. Bonds9

About (2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide

(2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide (PubChem CID 56596877) has the molecular formula C40H48N8O7 and a molecular weight of 752.87 g/mol. Its IUPAC name is (2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide.

Molecular Properties

Compound Name(2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide
PubChem CID56596877
Molecular FormulaC40H48N8O7
Molecular Weight752.87 g/mol
Exact Mass752.36
IUPAC Name(2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide
SMILESNC(=O)[C@@H]1CCC(=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/C40H48N8O7/c41-29(20-25-13-15-27(49)16-14-25)37(52)46-32-12-6-7-19-43-35(50)18-17-31(36(42)51)45-39(54)33(21-24-8-2-1-3-9-24)47-40(55)34(48-38(32)53)22-26-23-44-30-11-5-4-10-28(26)30/h1-5,8-11,13-16,23,29,31-34,44,49H,6-7,12,17-22,41H2,(H2,42,51)(H,43,50)(H,45,54)(H,46,52)(H,47,55)(H,48,53)/t29-,31-,32+,33-,34-/m0/s1
InChIKeyPDQXVLDMHVDKTN-XMUXIZPSSA-N
XLogP0.73
TPSA250.63 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.87
LogP ≤ 50.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze (2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide?
The IUPAC name of (2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide (CID 56596877) is (2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide.
What is the SMILES notation for (2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide?
The canonical SMILES for (2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide is NC(=O)[C@@H]1CCC(=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,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide?
The InChIKey is PDQXVLDMHVDKTN-XMUXIZPSSA-N. The full InChI is InChI=1S/C40H48N8O7/c41-29(20-25-13-15-27(49)16-14-25)37(52)46-32-12-6-7-19-43-35(50)18-17-31(36(42)51)45-39(54)33(21-24-8-2-1-3-9-24)47-40(55)34(48-38(32)53)22-26-23-44-30-11-5-4-10-28(26)30/h1-5,8-11,13-16,23,29,31-34,44,49H,6-7,12,17-22,41H2,(H2,42,51)(H,43,50)(H,45,54)(H,46,52)(H,47,55)(H,48,53)/t29-,31-,32+,33-,34-/m0/s1.
What are the key properties of (2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide?
(2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide has a molecular weight of 752.87 g/mol, XLogP of 0.73, 9 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide is sourced from PubChem (CID 56596877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).