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

C42H51N9O8 — CID 56596878

IUPAC(2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide
SMILESNC(=O)CNC(=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/C42H51N9O8/c43-30(20-26-13-15-28(52)16-14-26)38(55)48-32-12-6-7-19-45-37(54)18-17-33(39(56)47-24-36(44)53)49-41(58)34(21-25-8-2-1-3-9-25)50-42(59)35(51-40(32)57)22-27-23-46-31-11-5-4-10-29(27)31/h1-5,8-11,13-16,23,30,32-35,46,52H,6-7,12,17-22,24,43H2,(H2,44,53)(H,45,54)(H,47,56)(H,48,55)(H,49,58)(H,50,59)(H,51,57)/t30-,32+,33-,34-,35-/m0/s1
InChIKeyYTJSRWAACLOYAQ-JFQCQQJMSA-N
MW809.93 g/mol
LogP-0.15
Rot. Bonds11

About (2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-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]-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide (PubChem CID 56596878) has the molecular formula C42H51N9O8 and a molecular weight of 809.93 g/mol. Its IUPAC name is (2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-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]-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide
PubChem CID56596878
Molecular FormulaC42H51N9O8
Molecular Weight809.93 g/mol
Exact Mass809.39
IUPAC Name(2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide
SMILESNC(=O)CNC(=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/C42H51N9O8/c43-30(20-26-13-15-28(52)16-14-26)38(55)48-32-12-6-7-19-45-37(54)18-17-33(39(56)47-24-36(44)53)49-41(58)34(21-25-8-2-1-3-9-25)50-42(59)35(51-40(32)57)22-27-23-46-31-11-5-4-10-29(27)31/h1-5,8-11,13-16,23,30,32-35,46,52H,6-7,12,17-22,24,43H2,(H2,44,53)(H,45,54)(H,47,56)(H,48,55)(H,49,58)(H,50,59)(H,51,57)/t30-,32+,33-,34-,35-/m0/s1
InChIKeyYTJSRWAACLOYAQ-JFQCQQJMSA-N
XLogP-0.15
TPSA279.73 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.93
LogP ≤ 5-0.15
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

Analyze (2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-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]-N-(2-amino-2-oxoethyl)-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]-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide (CID 56596878) is (2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-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]-N-(2-amino-2-oxoethyl)-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]-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide is NC(=O)CNC(=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]-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide?
The InChIKey is YTJSRWAACLOYAQ-JFQCQQJMSA-N. The full InChI is InChI=1S/C42H51N9O8/c43-30(20-26-13-15-28(52)16-14-26)38(55)48-32-12-6-7-19-45-37(54)18-17-33(39(56)47-24-36(44)53)49-41(58)34(21-25-8-2-1-3-9-25)50-42(59)35(51-40(32)57)22-27-23-46-31-11-5-4-10-29(27)31/h1-5,8-11,13-16,23,30,32-35,46,52H,6-7,12,17-22,24,43H2,(H2,44,53)(H,45,54)(H,47,56)(H,48,55)(H,49,58)(H,50,59)(H,51,57)/t30-,32+,33-,34-,35-/m0/s1.
What are the key properties of (2S,5S,8S,17R)-17-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-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]-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide has a molecular weight of 809.93 g/mol, XLogP of -0.15, 11 rotatable bonds, 10 hydrogen bond donors, and 9 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]-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-indol-3-ylmethyl)-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide is sourced from PubChem (CID 56596878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).