(2S)-1-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(2S)-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]-2,3-dihydroindol-1-yl]oct-4-ynoyl]-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide

C51H62N8O5 — CID 163969694

IUPAC(2S)-1-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(2S)-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]-2,3-dihydroindol-1-yl]oct-4-ynoyl]-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CC#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1c2ccccc2C[C@H]1C(C)N[C@H](C)c1ccccc1)C(=O)N1c2ccccc2C[C@H]1C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C51H62N8O5/c1-32(37-20-10-8-11-21-37)54-34(3)45-30-39-24-14-18-28-43(39)58(45)50(63)41(56-47(60)35(4)52-6)26-16-17-27-42(57-48(61)36(5)53-7)51(64)59-44-29-19-15-25-40(44)31-46(59)49(62)55-33(2)38-22-12-9-13-23-38/h8-15,18-25,28-29,32-36,41-42,45-46,52-54H,26-27,30-31H2,1-7H3,(H,55,62)(H,56,60)(H,57,61)/t32-,33-,34?,35+,36+,41+,42+,45+,46+/m1/s1
InChIKeySOXRNHQNACUDPB-MHDUFINSSA-N
MW867.11 g/mol
LogP4.49
Rot. Bonds17

About (2S)-1-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(2S)-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]-2,3-dihydroindol-1-yl]oct-4-ynoyl]-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide

(2S)-1-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(2S)-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]-2,3-dihydroindol-1-yl]oct-4-ynoyl]-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide (PubChem CID 163969694) has the molecular formula C51H62N8O5 and a molecular weight of 867.11 g/mol. Its IUPAC name is (2S)-1-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(2S)-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]-2,3-dihydroindol-1-yl]oct-4-ynoyl]-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(2S)-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]-2,3-dihydroindol-1-yl]oct-4-ynoyl]-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide
PubChem CID163969694
Molecular FormulaC51H62N8O5
Molecular Weight867.11 g/mol
Exact Mass866.48
IUPAC Name(2S)-1-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(2S)-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]-2,3-dihydroindol-1-yl]oct-4-ynoyl]-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CC#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1c2ccccc2C[C@H]1C(C)N[C@H](C)c1ccccc1)C(=O)N1c2ccccc2C[C@H]1C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C51H62N8O5/c1-32(37-20-10-8-11-21-37)54-34(3)45-30-39-24-14-18-28-43(39)58(45)50(63)41(56-47(60)35(4)52-6)26-16-17-27-42(57-48(61)36(5)53-7)51(64)59-44-29-19-15-25-40(44)31-46(59)49(62)55-33(2)38-22-12-9-13-23-38/h8-15,18-25,28-29,32-36,41-42,45-46,52-54H,26-27,30-31H2,1-7H3,(H,55,62)(H,56,60)(H,57,61)/t32-,33-,34?,35+,36+,41+,42+,45+,46+/m1/s1
InChIKeySOXRNHQNACUDPB-MHDUFINSSA-N
XLogP4.49
TPSA164.01 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.11
LogP ≤ 54.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(2S)-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]-2,3-dihydroindol-1-yl]oct-4-ynoyl]-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-(1-phenylethylcarbamoyl)pyrrolidin-1-yl]deca-4,6-diynoyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide
CID 24882954
N-benzyl-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide
CID 135292913
1-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide
CID 135292912
1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 68761023
(2S)-N-(2-methoxyphenyl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide;hydrochloride
CID 140686977
(2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 71058269
2-(methylamino)-N-[(1S)-1-phenylethyl]propanamide
CID 63870086
2-(methylamino)-N-[(1R)-1-phenylethyl]propanamide
CID 78953244
(2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,3-dihydroindol-1-yl]decanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroindole-2-carboxamide;dihydrochloride
CID 158583520
(2S)-N-benzhydryl-1-[(2S,10S)-11-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2,10-bis[[(2S)-2-(methylamino)propanoyl]amino]-11-oxoundeca-5,7-diynoyl]pyrrolidine-2-carboxamide
CID 59512027
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]-8-oxooctanoyl]-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide
CID 59440271
(4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(5S)-6-[[(2S)-3,3-dimethyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-[[(2S)-2-(methylamino)propanoyl]amino]-2,6-dioxohexyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 58384565

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(2S)-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]-2,3-dihydroindol-1-yl]oct-4-ynoyl]-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(2S)-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]-2,3-dihydroindol-1-yl]oct-4-ynoyl]-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide (CID 163969694) is (2S)-1-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(2S)-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]-2,3-dihydroindol-1-yl]oct-4-ynoyl]-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(2S)-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]-2,3-dihydroindol-1-yl]oct-4-ynoyl]-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(2S)-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]-2,3-dihydroindol-1-yl]oct-4-ynoyl]-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide is CN[C@@H](C)C(=O)N[C@@H](CC#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1c2ccccc2C[C@H]1C(C)N[C@H](C)c1ccccc1)C(=O)N1c2ccccc2C[C@H]1C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of (2S)-1-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(2S)-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]-2,3-dihydroindol-1-yl]oct-4-ynoyl]-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide?
The InChIKey is SOXRNHQNACUDPB-MHDUFINSSA-N. The full InChI is InChI=1S/C51H62N8O5/c1-32(37-20-10-8-11-21-37)54-34(3)45-30-39-24-14-18-28-43(39)58(45)50(63)41(56-47(60)35(4)52-6)26-16-17-27-42(57-48(61)36(5)53-7)51(64)59-44-29-19-15-25-40(44)31-46(59)49(62)55-33(2)38-22-12-9-13-23-38/h8-15,18-25,28-29,32-36,41-42,45-46,52-54H,26-27,30-31H2,1-7H3,(H,55,62)(H,56,60)(H,57,61)/t32-,33-,34?,35+,36+,41+,42+,45+,46+/m1/s1.
What are the key properties of (2S)-1-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(2S)-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]-2,3-dihydroindol-1-yl]oct-4-ynoyl]-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide?
(2S)-1-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(2S)-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]-2,3-dihydroindol-1-yl]oct-4-ynoyl]-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide has a molecular weight of 867.11 g/mol, XLogP of 4.49, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(2S)-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]-2,3-dihydroindol-1-yl]oct-4-ynoyl]-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 163969694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).