N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(4-carbamimidoylanilino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide

C34H60N10O4 — CID 70686318

IUPACN-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(4-carbamimidoylanilino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCCC)C(C)C)cc1
InChIInChI=1S/C34H60N10O4/c1-4-5-6-7-8-9-10-16-28(45)42-26(15-13-22-40-34(38)39)32(47)44-29(23(2)3)33(48)43-27(14-11-12-21-35)31(46)41-25-19-17-24(18-20-25)30(36)37/h17-20,23,26-27,29H,4-16,21-22,35H2,1-3H3,(H3,36,37)(H,41,46)(H,42,45)(H,43,48)(H,44,47)(H4,38,39,40)/t26-,27-,29-/m0/s1
InChIKeyILYCGYSHJAWRHL-YCVJPRETSA-N
MW672.92 g/mol
LogP2.34
Rot. Bonds25

About N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(4-carbamimidoylanilino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide

N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(4-carbamimidoylanilino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide (PubChem CID 70686318) has the molecular formula C34H60N10O4 and a molecular weight of 672.92 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(4-carbamimidoylanilino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(4-carbamimidoylanilino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
PubChem CID70686318
Molecular FormulaC34H60N10O4
Molecular Weight672.92 g/mol
Exact Mass672.48
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(4-carbamimidoylanilino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCCC)C(C)C)cc1
InChIInChI=1S/C34H60N10O4/c1-4-5-6-7-8-9-10-16-28(45)42-26(15-13-22-40-34(38)39)32(47)44-29(23(2)3)33(48)43-27(14-11-12-21-35)31(46)41-25-19-17-24(18-20-25)30(36)37/h17-20,23,26-27,29H,4-16,21-22,35H2,1-3H3,(H3,36,37)(H,41,46)(H,42,45)(H,43,48)(H,44,47)(H4,38,39,40)/t26-,27-,29-/m0/s1
InChIKeyILYCGYSHJAWRHL-YCVJPRETSA-N
XLogP2.34
TPSA256.69 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.92
LogP ≤ 52.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

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 N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(4-carbamimidoylanilino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(4-carbamimidoylanilino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide (CID 70686318) is N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(4-carbamimidoylanilino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(4-carbamimidoylanilino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(4-carbamimidoylanilino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide is [H]/N=C(\N)c1ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCCC)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(4-carbamimidoylanilino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide?
The InChIKey is ILYCGYSHJAWRHL-YCVJPRETSA-N. The full InChI is InChI=1S/C34H60N10O4/c1-4-5-6-7-8-9-10-16-28(45)42-26(15-13-22-40-34(38)39)32(47)44-29(23(2)3)33(48)43-27(14-11-12-21-35)31(46)41-25-19-17-24(18-20-25)30(36)37/h17-20,23,26-27,29H,4-16,21-22,35H2,1-3H3,(H3,36,37)(H,41,46)(H,42,45)(H,43,48)(H,44,47)(H4,38,39,40)/t26-,27-,29-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(4-carbamimidoylanilino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide?
N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(4-carbamimidoylanilino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide has a molecular weight of 672.92 g/mol, XLogP of 2.34, 25 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(4-carbamimidoylanilino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide is sourced from PubChem (CID 70686318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).