(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethylbutanamide

C36H57N15O4 — CID 91758390

IUPAC(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethylbutanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccc(CN=C(N)N)cc2)C(C)(C)C)cc1
InChIInChI=1S/C36H57N15O4/c1-36(2,3)28(32(55)50-25(6-4-16-45-33(39)40)30(53)47-19-23-12-14-24(15-13-23)29(37)38)51-31(54)26(7-5-17-46-34(41)42)49-27(52)18-21-8-10-22(11-9-21)20-48-35(43)44/h8-15,25-26,28H,4-7,16-20H2,1-3H3,(H3,37,38)(H,47,53)(H,49,52)(H,50,55)(H,51,54)(H4,39,40,45)(H4,41,42,46)(H4,43,44,48)/t25-,26-,28+/m0/s1
InChIKeyHXVPWVPTVOOCMV-UNCTUWKVSA-N
MW763.95 g/mol
LogP-1.79
Rot. Bonds21

About (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethylbutanamide

(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethylbutanamide (PubChem CID 91758390) has the molecular formula C36H57N15O4 and a molecular weight of 763.95 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethylbutanamide
PubChem CID91758390
Molecular FormulaC36H57N15O4
Molecular Weight763.95 g/mol
Exact Mass763.47
IUPAC Name(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethylbutanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccc(CN=C(N)N)cc2)C(C)(C)C)cc1
InChIInChI=1S/C36H57N15O4/c1-36(2,3)28(32(55)50-25(6-4-16-45-33(39)40)30(53)47-19-23-12-14-24(15-13-23)29(37)38)51-31(54)26(7-5-17-46-34(41)42)49-27(52)18-21-8-10-22(11-9-21)20-48-35(43)44/h8-15,25-26,28H,4-7,16-20H2,1-3H3,(H3,37,38)(H,47,53)(H,49,52)(H,50,55)(H,51,54)(H4,39,40,45)(H4,41,42,46)(H4,43,44,48)/t25-,26-,28+/m0/s1
InChIKeyHXVPWVPTVOOCMV-UNCTUWKVSA-N
XLogP-1.79
TPSA359.47 Ų
H-Bond Donors12
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.95
LogP ≤ 5-1.79
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethylbutanamide (CID 91758390) is (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethylbutanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccc(CN=C(N)N)cc2)C(C)(C)C)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethylbutanamide?
The InChIKey is HXVPWVPTVOOCMV-UNCTUWKVSA-N. The full InChI is InChI=1S/C36H57N15O4/c1-36(2,3)28(32(55)50-25(6-4-16-45-33(39)40)30(53)47-19-23-12-14-24(15-13-23)29(37)38)51-31(54)26(7-5-17-46-34(41)42)49-27(52)18-21-8-10-22(11-9-21)20-48-35(43)44/h8-15,25-26,28H,4-7,16-20H2,1-3H3,(H3,37,38)(H,47,53)(H,49,52)(H,50,55)(H,51,54)(H4,39,40,45)(H4,41,42,46)(H4,43,44,48)/t25-,26-,28+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethylbutanamide?
(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethylbutanamide has a molecular weight of 763.95 g/mol, XLogP of -1.79, 21 rotatable bonds, 12 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethylbutanamide is sourced from PubChem (CID 91758390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).