(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-5-(propanoylamino)pentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide

C48H66FN13O7 — CID 10653465

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-5-(propanoylamino)pentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide
SMILESCCC(=O)NCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(N)=O
InChIInChI=1S/C48H66FN13O7/c1-4-40(63)55-24-8-12-35(42(50)65)59-43(66)36(13-9-25-56-47(51)52)60-44(67)37(26-29(2)3)61-46(69)39(28-32-16-21-34(22-17-32)57-48(53)54)62-45(68)38(27-31-14-19-33(49)20-15-31)58-41(64)23-18-30-10-6-5-7-11-30/h5-7,10-11,14-23,29,35-39H,4,8-9,12-13,24-28H2,1-3H3,(H2,50,65)(H,55,63)(H,58,64)(H,59,66)(H,60,67)(H,61,69)(H,62,68)(H4,51,52,56)(H4,53,54,57)/b23-18+/t35-,36-,37-,38-,39-/m0/s1
InChIKeyKQQIGVABLJTZSI-MCBLMFNOSA-N
MW956.14 g/mol
LogP0.54
Rot. Bonds28

About (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-5-(propanoylamino)pentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-5-(propanoylamino)pentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide (PubChem CID 10653465) has the molecular formula C48H66FN13O7 and a molecular weight of 956.14 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-5-(propanoylamino)pentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-5-(propanoylamino)pentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide
PubChem CID10653465
Molecular FormulaC48H66FN13O7
Molecular Weight956.14 g/mol
Exact Mass955.52
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-5-(propanoylamino)pentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide
SMILESCCC(=O)NCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(N)=O
InChIInChI=1S/C48H66FN13O7/c1-4-40(63)55-24-8-12-35(42(50)65)59-43(66)36(13-9-25-56-47(51)52)60-44(67)37(26-29(2)3)61-46(69)39(28-32-16-21-34(22-17-32)57-48(53)54)62-45(68)38(27-31-14-19-33(49)20-15-31)58-41(64)23-18-30-10-6-5-7-11-30/h5-7,10-11,14-23,29,35-39H,4,8-9,12-13,24-28H2,1-3H3,(H2,50,65)(H,55,63)(H,58,64)(H,59,66)(H,60,67)(H,61,69)(H,62,68)(H4,51,52,56)(H4,53,54,57)/b23-18+/t35-,36-,37-,38-,39-/m0/s1
InChIKeyKQQIGVABLJTZSI-MCBLMFNOSA-N
XLogP0.54
TPSA346.49 Ų
H-Bond Donors11
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.14
LogP ≤ 50.54
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-5-(propanoylamino)pentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-5-(propanoylamino)pentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-5-(propanoylamino)pentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide (CID 10653465) is (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-5-(propanoylamino)pentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-5-(propanoylamino)pentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-5-(propanoylamino)pentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide is CCC(=O)NCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-5-(propanoylamino)pentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide?
The InChIKey is KQQIGVABLJTZSI-MCBLMFNOSA-N. The full InChI is InChI=1S/C48H66FN13O7/c1-4-40(63)55-24-8-12-35(42(50)65)59-43(66)36(13-9-25-56-47(51)52)60-44(67)37(26-29(2)3)61-46(69)39(28-32-16-21-34(22-17-32)57-48(53)54)62-45(68)38(27-31-14-19-33(49)20-15-31)58-41(64)23-18-30-10-6-5-7-11-30/h5-7,10-11,14-23,29,35-39H,4,8-9,12-13,24-28H2,1-3H3,(H2,50,65)(H,55,63)(H,58,64)(H,59,66)(H,60,67)(H,61,69)(H,62,68)(H4,51,52,56)(H4,53,54,57)/b23-18+/t35-,36-,37-,38-,39-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-5-(propanoylamino)pentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide?
(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-5-(propanoylamino)pentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide has a molecular weight of 956.14 g/mol, XLogP of 0.54, 28 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-5-(propanoylamino)pentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 10653465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).