(2S)-2-[[(2S)-2-[[2-[5-(2-aminoethyl)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate

C42H64N6O7 — CID 70369229

IUPAC(2S)-2-[[(2S)-2-[[2-[5-(2-aminoethyl)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate
SMILESCC(C)CNC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1C(=O)Nc2ccc(CCN)cc21.O
InChIInChI=1S/C42H62N6O6.H2O/c1-26(2)19-35(41(53)47-34(21-28-11-7-5-8-12-28)37(49)24-38(50)44-25-27(3)4)48-42(54)36(22-29-13-9-6-10-14-29)45-39(51)23-32-31-20-30(17-18-43)15-16-33(31)46-40(32)52;/h6,9-10,13-16,20,26-28,32,34-37,49H,5,7-8,11-12,17-19,21-25,43H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)(H,47,53)(H,48,54);1H2/t32?,34-,35-,36-,37-;/m0./s1
InChIKeyRCPRTNOLEOULLY-UVSJEKCWSA-N
MW765.01 g/mol
LogP3.03
Rot. Bonds20

About (2S)-2-[[(2S)-2-[[2-[5-(2-aminoethyl)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate

(2S)-2-[[(2S)-2-[[2-[5-(2-aminoethyl)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate (PubChem CID 70369229) has the molecular formula C42H64N6O7 and a molecular weight of 765.01 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[5-(2-aminoethyl)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[5-(2-aminoethyl)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate
PubChem CID70369229
Molecular FormulaC42H64N6O7
Molecular Weight765.01 g/mol
Exact Mass764.48
IUPAC Name(2S)-2-[[(2S)-2-[[2-[5-(2-aminoethyl)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate
SMILESCC(C)CNC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1C(=O)Nc2ccc(CCN)cc21.O
InChIInChI=1S/C42H62N6O6.H2O/c1-26(2)19-35(41(53)47-34(21-28-11-7-5-8-12-28)37(49)24-38(50)44-25-27(3)4)48-42(54)36(22-29-13-9-6-10-14-29)45-39(51)23-32-31-20-30(17-18-43)15-16-33(31)46-40(32)52;/h6,9-10,13-16,20,26-28,32,34-37,49H,5,7-8,11-12,17-19,21-25,43H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)(H,47,53)(H,48,54);1H2/t32?,34-,35-,36-,37-;/m0./s1
InChIKeyRCPRTNOLEOULLY-UVSJEKCWSA-N
XLogP3.03
TPSA223.25 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.01
LogP ≤ 53.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-2-[[2-[5-(2-aminoethyl)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[2-[5-(aminomethyl)-2,3-dihydro-1-benzofuran-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;dihydrate;hydrochloride
CID 70369381
(2S)-2-[[(2S)-2-[acetyl-(2-oxo-1,3-dihydroindol-3-yl)amino]-3-phenylpropanoyl]amino]-N-[1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate
CID 70369289
N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 70368960
methyl 3-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 70369185
(3S,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-cyclohexyl-3-hydroxy-N-(2-methylpropyl)pentanamide
CID 70368972
tert-butyl N-[(2S)-1-[[2-[[(2S,3S,5S)-5-(aminomethyl)-1-cyclohexyl-3-hydroxy-7-methyloctan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70049172
(2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(propanoylamino)propanamide
CID 71185589
N-[1-[[(3S,4S)-4-amino-5-cyclohexyl-3-hydroxypentanoyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(tert-butylsulfamoylamino)-4-methylpentanamide
CID 70369407
4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide
CID 15021711
(3S,4S,6S)-2-amino-6-[[(2S)-2-[[2-(5-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]-4-(cyclohexylmethyl)-3-hydroxy-8-methyl-N-(2-methylpropyl)-5-oxononanamide
CID 70369366
2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide
CID 163915221
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14212887

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[5-(2-aminoethyl)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[5-(2-aminoethyl)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate (CID 70369229) is (2S)-2-[[(2S)-2-[[2-[5-(2-aminoethyl)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[5-(2-aminoethyl)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[5-(2-aminoethyl)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate is CC(C)CNC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1C(=O)Nc2ccc(CCN)cc21.O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[5-(2-aminoethyl)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate?
The InChIKey is RCPRTNOLEOULLY-UVSJEKCWSA-N. The full InChI is InChI=1S/C42H62N6O6.H2O/c1-26(2)19-35(41(53)47-34(21-28-11-7-5-8-12-28)37(49)24-38(50)44-25-27(3)4)48-42(54)36(22-29-13-9-6-10-14-29)45-39(51)23-32-31-20-30(17-18-43)15-16-33(31)46-40(32)52;/h6,9-10,13-16,20,26-28,32,34-37,49H,5,7-8,11-12,17-19,21-25,43H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)(H,47,53)(H,48,54);1H2/t32?,34-,35-,36-,37-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[5-(2-aminoethyl)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate?
(2S)-2-[[(2S)-2-[[2-[5-(2-aminoethyl)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate has a molecular weight of 765.01 g/mol, XLogP of 3.03, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[5-(2-aminoethyl)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methylpentanamide;hydrate is sourced from PubChem (CID 70369229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).