N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1H-indole-2-carboxamide

C30H35N5O5 — CID 145343762

IUPACN-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C30H35N5O5/c1-18(2)26(35-29(39)25-16-20-10-6-7-11-23(20)33-25)30(40)34-24(14-19-8-4-3-5-9-19)28(38)32-22(17-36)15-21-12-13-31-27(21)37/h3-11,16-18,21-22,24,26,33H,12-15H2,1-2H3,(H,31,37)(H,32,38)(H,34,40)(H,35,39)/t21-,22-,24-,26-/m0/s1
InChIKeyAQHVHFFDFXWGMJ-AAXIEHDTSA-N
MW545.64 g/mol
LogP1.86
Rot. Bonds12

About N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1H-indole-2-carboxamide (PubChem CID 145343762) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1H-indole-2-carboxamide
PubChem CID145343762
Molecular FormulaC30H35N5O5
Molecular Weight545.64 g/mol
Exact Mass545.26
IUPAC NameN-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C30H35N5O5/c1-18(2)26(35-29(39)25-16-20-10-6-7-11-23(20)33-25)30(40)34-24(14-19-8-4-3-5-9-19)28(38)32-22(17-36)15-21-12-13-31-27(21)37/h3-11,16-18,21-22,24,26,33H,12-15H2,1-2H3,(H,31,37)(H,32,38)(H,34,40)(H,35,39)/t21-,22-,24-,26-/m0/s1
InChIKeyAQHVHFFDFXWGMJ-AAXIEHDTSA-N
XLogP1.86
TPSA149.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1H-indole-2-carboxamide (CID 145343762) is N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1H-indole-2-carboxamide is CC(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is AQHVHFFDFXWGMJ-AAXIEHDTSA-N. The full InChI is InChI=1S/C30H35N5O5/c1-18(2)26(35-29(39)25-16-20-10-6-7-11-23(20)33-25)30(40)34-24(14-19-8-4-3-5-9-19)28(38)32-22(17-36)15-21-12-13-31-27(21)37/h3-11,16-18,21-22,24,26,33H,12-15H2,1-2H3,(H,31,37)(H,32,38)(H,34,40)(H,35,39)/t21-,22-,24-,26-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1H-indole-2-carboxamide?
N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 545.64 g/mol, XLogP of 1.86, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 145343762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).