(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

C35H55N15O5 — CID 162672871

IUPAC(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
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCON=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/C35H55N15O5/c1-35(2,3)27(31(54)48-25(14-16-55-50-34(42)43)29(52)45-18-22-10-12-23(13-11-22)28(36)37)49-30(53)24(5-4-15-44-32(38)39)47-26(51)17-20-6-8-21(9-7-20)19-46-33(40)41/h6-13,24-25,27H,4-5,14-19H2,1-3H3,(H3,36,37)(H,45,52)(H,47,51)(H,48,54)(H,49,53)(H4,38,39,44)(H4,40,41,46)(H4,42,43,50)/t24-,25-,27+/m0/s1
InChIKeyQOPLYSHEGWJXSB-OHSXHVKISA-N
MW765.93 g/mol
LogP-2.25
Rot. Bonds21

About (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

(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 (PubChem CID 162672871) has the molecular formula C35H55N15O5 and a molecular weight of 765.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162672871
Molecular FormulaC35H55N15O5
Molecular Weight765.93 g/mol
Exact Mass765.45
IUPAC Name(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
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCON=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/C35H55N15O5/c1-35(2,3)27(31(54)48-25(14-16-55-50-34(42)43)29(52)45-18-22-10-12-23(13-11-22)28(36)37)49-30(53)24(5-4-15-44-32(38)39)47-26(51)17-20-6-8-21(9-7-20)19-46-33(40)41/h6-13,24-25,27H,4-5,14-19H2,1-3H3,(H3,36,37)(H,45,52)(H,47,51)(H,48,54)(H,49,53)(H4,38,39,44)(H4,40,41,46)(H4,42,43,50)/t24-,25-,27+/m0/s1
InChIKeyQOPLYSHEGWJXSB-OHSXHVKISA-N
XLogP-2.25
TPSA368.70 Ų
H-Bond Donors12
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.93
LogP ≤ 5-2.25
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCON=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]-4-(diaminomethylideneamino)oxy-1-oxobutan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethylbutanamide?
The InChIKey is QOPLYSHEGWJXSB-OHSXHVKISA-N. The full InChI is InChI=1S/C35H55N15O5/c1-35(2,3)27(31(54)48-25(14-16-55-50-34(42)43)29(52)45-18-22-10-12-23(13-11-22)28(36)37)49-30(53)24(5-4-15-44-32(38)39)47-26(51)17-20-6-8-21(9-7-20)19-46-33(40)41/h6-13,24-25,27H,4-5,14-19H2,1-3H3,(H3,36,37)(H,45,52)(H,47,51)(H,48,54)(H,49,53)(H4,38,39,44)(H4,40,41,46)(H4,42,43,50)/t24-,25-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 765.93 g/mol, XLogP of -2.25, 21 rotatable bonds, 12 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162672871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).