(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoyl-2-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide

C31H45FN12O4 — CID 71735826

IUPAC(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoyl-2-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](Cc2ccc(N=C(N)N)cc2)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(C)C)c(F)c1
InChIInChI=1S/C31H45FN12O4/c1-16(2)25(44-28(47)23(41-17(3)45)5-4-12-39-30(35)36)29(48)43-24(13-18-6-10-21(11-7-18)42-31(37)38)27(46)40-15-20-9-8-19(26(33)34)14-22(20)32/h6-11,14,16,23-25H,4-5,12-13,15H2,1-3H3,(H3,33,34)(H,40,46)(H,41,45)(H,43,48)(H,44,47)(H4,35,36,39)(H4,37,38,42)/t23-,24-,25-/m0/s1
InChIKeyHYFZTDZJLMLSBP-SDHOMARFSA-N
MW668.78 g/mol
LogP-0.94
Rot. Bonds17

About (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoyl-2-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoyl-2-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 71735826) has the molecular formula C31H45FN12O4 and a molecular weight of 668.78 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoyl-2-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-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-carbamimidoyl-2-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID71735826
Molecular FormulaC31H45FN12O4
Molecular Weight668.78 g/mol
Exact Mass668.37
IUPAC Name(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoyl-2-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](Cc2ccc(N=C(N)N)cc2)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(C)C)c(F)c1
InChIInChI=1S/C31H45FN12O4/c1-16(2)25(44-28(47)23(41-17(3)45)5-4-12-39-30(35)36)29(48)43-24(13-18-6-10-21(11-7-18)42-31(37)38)27(46)40-15-20-9-8-19(26(33)34)14-22(20)32/h6-11,14,16,23-25H,4-5,12-13,15H2,1-3H3,(H3,33,34)(H,40,46)(H,41,45)(H,43,48)(H,44,47)(H4,35,36,39)(H4,37,38,42)/t23-,24-,25-/m0/s1
InChIKeyHYFZTDZJLMLSBP-SDHOMARFSA-N
XLogP-0.94
TPSA295.07 Ų
H-Bond Donors10
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.78
LogP ≤ 5-0.94
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

phenylacetyl-Arg-Val-Arg-4-amidinobenzylamide
CID 45486355
MI-1148
CID 91758390
(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
deamino-Phg(4-MeNH2)-Arg-Gly(tBu)-Arg-NHBn(4-amidino)
CID 132281928
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71735825
benzylcarbonyl-Cit-Val-Arg-NHBn(4-amidino)
CID 56673931
2-[[(2R)-1-[[(2S)-3-(4-aminophenyl)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
CID 76328755
(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanamide
CID 134820911
(S)-2-acetamido-N-((S)-1-((S)-1-(4-carbamimidoylbenzylamino)-5-guanidino-1-oxopentan-2-ylamino)-3-methyl-1-oxobutan-2-yl)-5-guanidinopentanamide
CID 45486357
benzylcarbonyl-Arg-Ile-Arg-NHBn(4-amidino)
CID 46191365
(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-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanamide
CID 46191626
benzylcarbonyl-Arg-Ala(guanidino)-Arg-NHBn(4-amidino)
CID 53380708

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoyl-2-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-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-carbamimidoyl-2-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 71735826) is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoyl-2-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-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-carbamimidoyl-2-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-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-carbamimidoyl-2-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](Cc2ccc(N=C(N)N)cc2)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(C)C)c(F)c1.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoyl-2-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is HYFZTDZJLMLSBP-SDHOMARFSA-N. The full InChI is InChI=1S/C31H45FN12O4/c1-16(2)25(44-28(47)23(41-17(3)45)5-4-12-39-30(35)36)29(48)43-24(13-18-6-10-21(11-7-18)42-31(37)38)27(46)40-15-20-9-8-19(26(33)34)14-22(20)32/h6-11,14,16,23-25H,4-5,12-13,15H2,1-3H3,(H3,33,34)(H,40,46)(H,41,45)(H,43,48)(H,44,47)(H4,35,36,39)(H4,37,38,42)/t23-,24-,25-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoyl-2-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoyl-2-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 668.78 g/mol, XLogP of -0.94, 17 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-carbamimidoyl-2-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 71735826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).