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

C34H60N12O4 — CID 70688429

IUPACN-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-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](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCCC)C(C)C)cc1
InChIInChI=1S/C34H60N12O4/c1-4-5-6-7-8-9-10-15-27(47)44-25(13-11-20-41-33(37)38)31(49)46-28(22(2)3)32(50)45-26(14-12-21-42-34(39)40)30(48)43-24-18-16-23(17-19-24)29(35)36/h16-19,22,25-26,28H,4-15,20-21H2,1-3H3,(H3,35,36)(H,43,48)(H,44,47)(H,45,50)(H,46,49)(H4,37,38,41)(H4,39,40,42)/t25-,26-,28-/m0/s1
InChIKeyAHKGSNDXDDRPEL-NSVAZKTRSA-N
MW700.93 g/mol
LogP1.27
Rot. Bonds25

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

N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide (PubChem CID 70688429) has the molecular formula C34H60N12O4 and a molecular weight of 700.93 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-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)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
PubChem CID70688429
Molecular FormulaC34H60N12O4
Molecular Weight700.93 g/mol
Exact Mass700.49
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-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](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCCC)C(C)C)cc1
InChIInChI=1S/C34H60N12O4/c1-4-5-6-7-8-9-10-15-27(47)44-25(13-11-20-41-33(37)38)31(49)46-28(22(2)3)32(50)45-26(14-12-21-42-34(39)40)30(48)43-24-18-16-23(17-19-24)29(35)36/h16-19,22,25-26,28H,4-15,20-21H2,1-3H3,(H3,35,36)(H,43,48)(H,44,47)(H,45,50)(H,46,49)(H4,37,38,41)(H4,39,40,42)/t25-,26-,28-/m0/s1
InChIKeyAHKGSNDXDDRPEL-NSVAZKTRSA-N
XLogP1.27
TPSA295.07 Ų
H-Bond Donors10
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.93
LogP ≤ 51.27
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 N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-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)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide (CID 70688429) is N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-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)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-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)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-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](CCCN=C(N)N)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)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide?
The InChIKey is AHKGSNDXDDRPEL-NSVAZKTRSA-N. The full InChI is InChI=1S/C34H60N12O4/c1-4-5-6-7-8-9-10-15-27(47)44-25(13-11-20-41-33(37)38)31(49)46-28(22(2)3)32(50)45-26(14-12-21-42-34(39)40)30(48)43-24-18-16-23(17-19-24)29(35)36/h16-19,22,25-26,28H,4-15,20-21H2,1-3H3,(H3,35,36)(H,43,48)(H,44,47)(H,45,50)(H,46,49)(H4,37,38,41)(H4,39,40,42)/t25-,26-,28-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide?
N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide has a molecular weight of 700.93 g/mol, XLogP of 1.27, 25 rotatable bonds, 10 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide is sourced from PubChem (CID 70688429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).