(2S)-2-[[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(prop-2-enoylamino)propanoyl]amino]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-phenylpropanamide

C42H45N7O4 — CID 145181522

IUPAC(2S)-2-[[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(prop-2-enoylamino)propanoyl]amino]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-phenylpropanamide
SMILESC=CC(=O)NC(Cc1c[nH]c(C=C)c1/C=C\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C42H45N7O4/c1-4-12-32-31(27-45-34(32)5-2)25-38(47-39(50)6-3)42(53)49-37(23-28-13-8-7-9-14-28)41(52)48-36(24-29-17-20-43-21-18-29)40(51)44-22-19-30-26-46-35-16-11-10-15-33(30)35/h4-18,20-21,26-27,36-38,45-46H,2-3,19,22-25H2,1H3,(H,44,51)(H,47,50)(H,48,52)(H,49,53)/b12-4-/t36-,37-,38?/m0/s1
InChIKeySPHXHXIQIUTYAL-RXVVGNLNSA-N
MW711.87 g/mol
LogP4.59
Rot. Bonds18

About (2S)-2-[[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(prop-2-enoylamino)propanoyl]amino]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-phenylpropanamide

(2S)-2-[[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(prop-2-enoylamino)propanoyl]amino]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-phenylpropanamide (PubChem CID 145181522) has the molecular formula C42H45N7O4 and a molecular weight of 711.87 g/mol. Its IUPAC name is (2S)-2-[[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(prop-2-enoylamino)propanoyl]amino]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(prop-2-enoylamino)propanoyl]amino]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-phenylpropanamide
PubChem CID145181522
Molecular FormulaC42H45N7O4
Molecular Weight711.87 g/mol
Exact Mass711.35
IUPAC Name(2S)-2-[[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(prop-2-enoylamino)propanoyl]amino]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-phenylpropanamide
SMILESC=CC(=O)NC(Cc1c[nH]c(C=C)c1/C=C\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C42H45N7O4/c1-4-12-32-31(27-45-34(32)5-2)25-38(47-39(50)6-3)42(53)49-37(23-28-13-8-7-9-14-28)41(52)48-36(24-29-17-20-43-21-18-29)40(51)44-22-19-30-26-46-35-16-11-10-15-33(30)35/h4-18,20-21,26-27,36-38,45-46H,2-3,19,22-25H2,1H3,(H,44,51)(H,47,50)(H,48,52)(H,49,53)/b12-4-/t36-,37-,38?/m0/s1
InChIKeySPHXHXIQIUTYAL-RXVVGNLNSA-N
XLogP4.59
TPSA160.87 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.87
LogP ≤ 54.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(prop-2-enoylamino)propanoyl]amino]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-phenylpropanamide with MolForge

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Related Compounds

N-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4879415
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 19941123
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 145458227
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18239593
4-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 11845494
3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]-N-(2-phenylethyl)propanamide
CID 42701396
(2S)-3-(1H-indol-3-yl)-2-(3-phenylpropanoylamino)-N-pyridin-4-ylpropanamide
CID 72703895
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanamide
CID 15923665
(2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-chloroacetyl)amino]pent-4-enamide
CID 163322265
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18236820
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18750630

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(prop-2-enoylamino)propanoyl]amino]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(prop-2-enoylamino)propanoyl]amino]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-phenylpropanamide (CID 145181522) is (2S)-2-[[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(prop-2-enoylamino)propanoyl]amino]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(prop-2-enoylamino)propanoyl]amino]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(prop-2-enoylamino)propanoyl]amino]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-phenylpropanamide is C=CC(=O)NC(Cc1c[nH]c(C=C)c1/C=C\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-[[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(prop-2-enoylamino)propanoyl]amino]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-phenylpropanamide?
The InChIKey is SPHXHXIQIUTYAL-RXVVGNLNSA-N. The full InChI is InChI=1S/C42H45N7O4/c1-4-12-32-31(27-45-34(32)5-2)25-38(47-39(50)6-3)42(53)49-37(23-28-13-8-7-9-14-28)41(52)48-36(24-29-17-20-43-21-18-29)40(51)44-22-19-30-26-46-35-16-11-10-15-33(30)35/h4-18,20-21,26-27,36-38,45-46H,2-3,19,22-25H2,1H3,(H,44,51)(H,47,50)(H,48,52)(H,49,53)/b12-4-/t36-,37-,38?/m0/s1.
What are the key properties of (2S)-2-[[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(prop-2-enoylamino)propanoyl]amino]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-phenylpropanamide?
(2S)-2-[[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(prop-2-enoylamino)propanoyl]amino]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-phenylpropanamide has a molecular weight of 711.87 g/mol, XLogP of 4.59, 18 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(prop-2-enoylamino)propanoyl]amino]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 145181522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).