(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-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

C45H62FN13O6 — CID 10418273

IUPAC(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-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
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(N)=O
InChIInChI=1S/C45H62FN13O6/c1-27(2)24-35(41(63)57-34(11-7-23-53-44(49)50)40(62)56-33(39(48)61)10-6-22-47)58-43(65)37(26-30-14-19-32(20-15-30)54-45(51)52)59-42(64)36(25-29-12-17-31(46)18-13-29)55-38(60)21-16-28-8-4-3-5-9-28/h3-5,8-9,12-21,27,33-37H,6-7,10-11,22-26,47H2,1-2H3,(H2,48,61)(H,55,60)(H,56,62)(H,57,63)(H,58,65)(H,59,64)(H4,49,50,53)(H4,51,52,54)/b21-16+/t33-,34-,35-,36-,37-/m0/s1
InChIKeyLAHCSQOFRRUNFU-CNXFAXGCSA-N
MW900.07 g/mol
LogP-0.02
Rot. Bonds26

About (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-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)-5-(diaminomethylideneamino)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-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 10418273) has the molecular formula C45H62FN13O6 and a molecular weight of 900.07 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-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)-5-(diaminomethylideneamino)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-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 CID10418273
Molecular FormulaC45H62FN13O6
Molecular Weight900.07 g/mol
Exact Mass899.49
IUPAC Name(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-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
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(N)=O
InChIInChI=1S/C45H62FN13O6/c1-27(2)24-35(41(63)57-34(11-7-23-53-44(49)50)40(62)56-33(39(48)61)10-6-22-47)58-43(65)37(26-30-14-19-32(20-15-30)54-45(51)52)59-42(64)36(25-29-12-17-31(46)18-13-29)55-38(60)21-16-28-8-4-3-5-9-28/h3-5,8-9,12-21,27,33-37H,6-7,10-11,22-26,47H2,1-2H3,(H2,48,61)(H,55,60)(H,56,62)(H,57,63)(H,58,65)(H,59,64)(H4,49,50,53)(H4,51,52,54)/b21-16+/t33-,34-,35-,36-,37-/m0/s1
InChIKeyLAHCSQOFRRUNFU-CNXFAXGCSA-N
XLogP-0.02
TPSA343.41 Ų
H-Bond Donors11
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.07
LogP ≤ 5-0.02
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)-5-(diaminomethylideneamino)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-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)-5-(diaminomethylideneamino)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-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)-5-(diaminomethylideneamino)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-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 10418273) is (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-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)-5-(diaminomethylideneamino)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-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)-5-(diaminomethylideneamino)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-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 CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-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 LAHCSQOFRRUNFU-CNXFAXGCSA-N. The full InChI is InChI=1S/C45H62FN13O6/c1-27(2)24-35(41(63)57-34(11-7-23-53-44(49)50)40(62)56-33(39(48)61)10-6-22-47)58-43(65)37(26-30-14-19-32(20-15-30)54-45(51)52)59-42(64)36(25-29-12-17-31(46)18-13-29)55-38(60)21-16-28-8-4-3-5-9-28/h3-5,8-9,12-21,27,33-37H,6-7,10-11,22-26,47H2,1-2H3,(H2,48,61)(H,55,60)(H,56,62)(H,57,63)(H,58,65)(H,59,64)(H4,49,50,53)(H4,51,52,54)/b21-16+/t33-,34-,35-,36-,37-/m0/s1.
What are the key properties of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-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)-5-(diaminomethylideneamino)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-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 900.07 g/mol, XLogP of -0.02, 26 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-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 10418273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).