(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

C31H45FN12O4 — CID 71735825

IUPAC(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
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)cc1F
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(14-18-6-9-20(10-7-18)42-31(37)38)27(46)40-15-19-8-11-21(26(33)34)22(32)13-19/h6-11,13,16,23-25H,4-5,12,14-15H2,1-3H3,(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
InChIKeySTWIQLJAZUCKRU-SDHOMARFSA-N
MW668.78 g/mol
LogP-0.94
Rot. Bonds17

About (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

(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 (PubChem CID 71735825) 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-3-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-3-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID71735825
Molecular FormulaC31H45FN12O4
Molecular Weight668.78 g/mol
Exact Mass668.37
IUPAC Name(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
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)cc1F
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(14-18-6-9-20(10-7-18)42-31(37)38)27(46)40-15-19-8-11-21(26(33)34)22(32)13-19/h6-11,13,16,23-25H,4-5,12,14-15H2,1-3H3,(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
InChIKeySTWIQLJAZUCKRU-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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)cc1F.
What is the InChIKey of (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?
The InChIKey is STWIQLJAZUCKRU-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(14-18-6-9-20(10-7-18)42-31(37)38)27(46)40-15-19-8-11-21(26(33)34)22(32)13-19/h6-11,13,16,23-25H,4-5,12,14-15H2,1-3H3,(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-3-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-3-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-3-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 71735825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).