(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide

C27H46N12O4 — CID 45486357

IUPAC(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
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(C)=O)C(C)C)cc1
InChIInChI=1S/C27H46N12O4/c1-15(2)21(39-24(42)20(37-16(3)40)7-5-13-35-27(32)33)25(43)38-19(6-4-12-34-26(30)31)23(41)36-14-17-8-10-18(11-9-17)22(28)29/h8-11,15,19-21H,4-7,12-14H2,1-3H3,(H3,28,29)(H,36,41)(H,37,40)(H,38,43)(H,39,42)(H4,30,31,34)(H4,32,33,35)/t19-,20-,21-/m0/s1
InChIKeyUXEFAKYOWKPLSZ-ACRUOGEOSA-N
MW602.75 g/mol
LogP-2.18
Rot. Bonds18

About (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 45486357) has the molecular formula C27H46N12O4 and a molecular weight of 602.75 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID45486357
Molecular FormulaC27H46N12O4
Molecular Weight602.75 g/mol
Exact Mass602.38
IUPAC Name(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
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(C)=O)C(C)C)cc1
InChIInChI=1S/C27H46N12O4/c1-15(2)21(39-24(42)20(37-16(3)40)7-5-13-35-27(32)33)25(43)38-19(6-4-12-34-26(30)31)23(41)36-14-17-8-10-18(11-9-17)22(28)29/h8-11,15,19-21H,4-7,12-14H2,1-3H3,(H3,28,29)(H,36,41)(H,37,40)(H,38,43)(H,39,42)(H4,30,31,34)(H4,32,33,35)/t19-,20-,21-/m0/s1
InChIKeyUXEFAKYOWKPLSZ-ACRUOGEOSA-N
XLogP-2.18
TPSA295.07 Ų
H-Bond Donors10
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.75
LogP ≤ 5-2.18
H-Bond Donors ≤ 510
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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Related Compounds

(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid 4-carbamimidoyl-benzylamide
CID 10453194
phenylacetyl-Arg-Val-Arg-4-amidinobenzylamide
CID 45486355
N-[(3R,6S,9S,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide
CID 71586081
MI-1148
CID 91758390
3-Cyclohexyl-D-Alanyl-N-[(4-Carbamimidoylphenyl)methyl]-L-Prolinamide
CID 127053575
1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide
CID 25113128
N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide
CID 25113617
(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[[2-[3-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanamide
CID 73437618
Ac-LLLLRVK-Amba
CID 75593419
deamino-Phg(4-MeNH2)-Arg-Gly(tBu)-Arg-NHBn(4-amidino)
CID 132281928
H-Arg-Arg-Arg-Val-Arg-NHBn(4-amidino)
CID 132281929
(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-(diaminomethylideneamino)oxy-1-oxobutan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethylbutanamide
CID 162672871

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 45486357) is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide 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(C)=O)C(C)C)cc1.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is UXEFAKYOWKPLSZ-ACRUOGEOSA-N. The full InChI is InChI=1S/C27H46N12O4/c1-15(2)21(39-24(42)20(37-16(3)40)7-5-13-35-27(32)33)25(43)38-19(6-4-12-34-26(30)31)23(41)36-14-17-8-10-18(11-9-17)22(28)29/h8-11,15,19-21H,4-7,12-14H2,1-3H3,(H3,28,29)(H,36,41)(H,37,40)(H,38,43)(H,39,42)(H4,30,31,34)(H4,32,33,35)/t19-,20-,21-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 602.75 g/mol, XLogP of -2.18, 18 rotatable bonds, 10 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 45486357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).