[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-[2-[(dimethylamino)methyl]phenyl]acetate

C35H45N5O7 — CID 162396364

IUPAC[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-[2-[(dimethylamino)methyl]phenyl]acetate
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)Cc3ccccc3CN(C)C)cc12
InChIInChI=1S/C35H45N5O7/c1-21(2)15-28(39-35(45)29-18-25-26(37-29)11-8-12-31(25)46-5)34(44)38-27(16-23-13-14-36-33(23)43)30(41)20-47-32(42)17-22-9-6-7-10-24(22)19-40(3)4/h6-12,18,21,23,27-28,37H,13-17,19-20H2,1-5H3,(H,36,43)(H,38,44)(H,39,45)/t23-,27-,28-/m0/s1
InChIKeyHOHIPRKQRACBTE-RNCAPKPVSA-N
MW647.77 g/mol
LogP2.75
Rot. Bonds16

About [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-[2-[(dimethylamino)methyl]phenyl]acetate

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-[2-[(dimethylamino)methyl]phenyl]acetate (PubChem CID 162396364) has the molecular formula C35H45N5O7 and a molecular weight of 647.77 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-[2-[(dimethylamino)methyl]phenyl]acetate.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-[2-[(dimethylamino)methyl]phenyl]acetate
PubChem CID162396364
Molecular FormulaC35H45N5O7
Molecular Weight647.77 g/mol
Exact Mass647.33
IUPAC Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-[2-[(dimethylamino)methyl]phenyl]acetate
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)Cc3ccccc3CN(C)C)cc12
InChIInChI=1S/C35H45N5O7/c1-21(2)15-28(39-35(45)29-18-25-26(37-29)11-8-12-31(25)46-5)34(44)38-27(16-23-13-14-36-33(23)43)30(41)20-47-32(42)17-22-9-6-7-10-24(22)19-40(3)4/h6-12,18,21,23,27-28,37H,13-17,19-20H2,1-5H3,(H,36,43)(H,38,44)(H,39,45)/t23-,27-,28-/m0/s1
InChIKeyHOHIPRKQRACBTE-RNCAPKPVSA-N
XLogP2.75
TPSA158.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.77
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-[2-[(dimethylamino)methyl]phenyl]acetate?
The IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-[2-[(dimethylamino)methyl]phenyl]acetate (CID 162396364) is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-[2-[(dimethylamino)methyl]phenyl]acetate.
What is the SMILES notation for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-[2-[(dimethylamino)methyl]phenyl]acetate?
The canonical SMILES for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-[2-[(dimethylamino)methyl]phenyl]acetate is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)Cc3ccccc3CN(C)C)cc12.
What is the InChIKey of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-[2-[(dimethylamino)methyl]phenyl]acetate?
The InChIKey is HOHIPRKQRACBTE-RNCAPKPVSA-N. The full InChI is InChI=1S/C35H45N5O7/c1-21(2)15-28(39-35(45)29-18-25-26(37-29)11-8-12-31(25)46-5)34(44)38-27(16-23-13-14-36-33(23)43)30(41)20-47-32(42)17-22-9-6-7-10-24(22)19-40(3)4/h6-12,18,21,23,27-28,37H,13-17,19-20H2,1-5H3,(H,36,43)(H,38,44)(H,39,45)/t23-,27-,28-/m0/s1.
What are the key properties of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-[2-[(dimethylamino)methyl]phenyl]acetate?
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-[2-[(dimethylamino)methyl]phenyl]acetate has a molecular weight of 647.77 g/mol, XLogP of 2.75, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-[2-[(dimethylamino)methyl]phenyl]acetate is sourced from PubChem (CID 162396364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).