(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2R)-2-[[2-[[2-[[2-[[2-[[(E)-6-[2-[(Z)-4-hydroxypent-3-en-2-yl]iminoethylamino]-4-oxohept-5-enyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C39H58N10O9 — CID 177415798

IUPAC(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2R)-2-[[2-[[2-[[2-[[2-[[(E)-6-[2-[(Z)-4-hydroxypent-3-en-2-yl]iminoethylamino]-4-oxohept-5-enyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESC/C(O)=C/C(C)/N=C/CN/C(C)=C/C(=O)CCCNCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C39H58N10O9/c1-25(18-27(3)50)42-15-16-43-26(2)19-30(51)12-8-14-41-21-33(52)44-22-34(53)45-23-35(54)46-24-36(55)48-31(20-29-10-6-5-7-11-29)39(58)49-17-9-13-32(49)38(57)47-28(4)37(40)56/h5-7,10-11,15,18-19,25,28,31-32,41,43,50H,8-9,12-14,16-17,20-24H2,1-4H3,(H2,40,56)(H,44,52)(H,45,53)(H,46,54)(H,47,57)(H,48,55)/b26-19+,27-18-,42-15+/t25?,28-,31+,32-/m0/s1
InChIKeyRMNQTZKKHDRPBP-NIVJNABBSA-N
MW810.95 g/mol
LogP-1.60
Rot. Bonds25

About (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2R)-2-[[2-[[2-[[2-[[2-[[(E)-6-[2-[(Z)-4-hydroxypent-3-en-2-yl]iminoethylamino]-4-oxohept-5-enyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2R)-2-[[2-[[2-[[2-[[2-[[(E)-6-[2-[(Z)-4-hydroxypent-3-en-2-yl]iminoethylamino]-4-oxohept-5-enyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 177415798) has the molecular formula C39H58N10O9 and a molecular weight of 810.95 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2R)-2-[[2-[[2-[[2-[[2-[[(E)-6-[2-[(Z)-4-hydroxypent-3-en-2-yl]iminoethylamino]-4-oxohept-5-enyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2R)-2-[[2-[[2-[[2-[[2-[[(E)-6-[2-[(Z)-4-hydroxypent-3-en-2-yl]iminoethylamino]-4-oxohept-5-enyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID177415798
Molecular FormulaC39H58N10O9
Molecular Weight810.95 g/mol
Exact Mass810.44
IUPAC Name(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2R)-2-[[2-[[2-[[2-[[2-[[(E)-6-[2-[(Z)-4-hydroxypent-3-en-2-yl]iminoethylamino]-4-oxohept-5-enyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESC/C(O)=C/C(C)/N=C/CN/C(C)=C/C(=O)CCCNCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C39H58N10O9/c1-25(18-27(3)50)42-15-16-43-26(2)19-30(51)12-8-14-41-21-33(52)44-22-34(53)45-23-35(54)46-24-36(55)48-31(20-29-10-6-5-7-11-29)39(58)49-17-9-13-32(49)38(57)47-28(4)37(40)56/h5-7,10-11,15,18-19,25,28,31-32,41,43,50H,8-9,12-14,16-17,20-24H2,1-4H3,(H2,40,56)(H,44,52)(H,45,53)(H,46,54)(H,47,57)(H,48,55)/b26-19+,27-18-,42-15+/t25?,28-,31+,32-/m0/s1
InChIKeyRMNQTZKKHDRPBP-NIVJNABBSA-N
XLogP-1.60
TPSA282.62 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.95
LogP ≤ 5-1.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2R)-2-[[2-[[2-[[2-[[2-[[(E)-6-[2-[(Z)-4-hydroxypent-3-en-2-yl]iminoethylamino]-4-oxohept-5-enyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[[2-[[2-[[4-oxo-6-[2-(4-oxopent-2-en-2-ylamino)ethylamino]hept-5-enoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 10396135
(2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 71401022
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18238284
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 166628218
(2S)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide
CID 5288787
2-[[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 23112845
(2R)-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
CID 10395682
2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 10809527
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10391976
(2S)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 94480252
[(1R)-4,4-dibromo-1-[[(2S)-1-[(2S)-2-(5-oxopentanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]-trihydroxyboranuide
CID 16740934
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2R)-2-[[2-[[2-[[2-[[2-[[(E)-6-[2-[(Z)-4-hydroxypent-3-en-2-yl]iminoethylamino]-4-oxohept-5-enyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2R)-2-[[2-[[2-[[2-[[2-[[(E)-6-[2-[(Z)-4-hydroxypent-3-en-2-yl]iminoethylamino]-4-oxohept-5-enyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 177415798) is (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2R)-2-[[2-[[2-[[2-[[2-[[(E)-6-[2-[(Z)-4-hydroxypent-3-en-2-yl]iminoethylamino]-4-oxohept-5-enyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2R)-2-[[2-[[2-[[2-[[2-[[(E)-6-[2-[(Z)-4-hydroxypent-3-en-2-yl]iminoethylamino]-4-oxohept-5-enyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2R)-2-[[2-[[2-[[2-[[2-[[(E)-6-[2-[(Z)-4-hydroxypent-3-en-2-yl]iminoethylamino]-4-oxohept-5-enyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide is C/C(O)=C/C(C)/N=C/CN/C(C)=C/C(=O)CCCNCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2R)-2-[[2-[[2-[[2-[[2-[[(E)-6-[2-[(Z)-4-hydroxypent-3-en-2-yl]iminoethylamino]-4-oxohept-5-enyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is RMNQTZKKHDRPBP-NIVJNABBSA-N. The full InChI is InChI=1S/C39H58N10O9/c1-25(18-27(3)50)42-15-16-43-26(2)19-30(51)12-8-14-41-21-33(52)44-22-34(53)45-23-35(54)46-24-36(55)48-31(20-29-10-6-5-7-11-29)39(58)49-17-9-13-32(49)38(57)47-28(4)37(40)56/h5-7,10-11,15,18-19,25,28,31-32,41,43,50H,8-9,12-14,16-17,20-24H2,1-4H3,(H2,40,56)(H,44,52)(H,45,53)(H,46,54)(H,47,57)(H,48,55)/b26-19+,27-18-,42-15+/t25?,28-,31+,32-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2R)-2-[[2-[[2-[[2-[[2-[[(E)-6-[2-[(Z)-4-hydroxypent-3-en-2-yl]iminoethylamino]-4-oxohept-5-enyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2R)-2-[[2-[[2-[[2-[[2-[[(E)-6-[2-[(Z)-4-hydroxypent-3-en-2-yl]iminoethylamino]-4-oxohept-5-enyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 810.95 g/mol, XLogP of -1.60, 25 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2R)-2-[[2-[[2-[[2-[[2-[[(E)-6-[2-[(Z)-4-hydroxypent-3-en-2-yl]iminoethylamino]-4-oxohept-5-enyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177415798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).