3-amino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-1,2,4-triazole-5-carboxamide

C29H53N13O6 — CID 51349435

IUPAC3-amino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-1,2,4-triazole-5-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1nc(N)n[nH]1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C29H53N13O6/c1-7-16(6)21(39-25(46)19(12-15(4)5)38-27(48)23-40-29(33)42-41-23)26(47)35-13-20(43)36-17(9-8-10-34-28(31)32)24(45)37-18(22(30)44)11-14(2)3/h14-19,21H,7-13H2,1-6H3,(H2,30,44)(H,35,47)(H,36,43)(H,37,45)(H,38,48)(H,39,46)(H4,31,32,34)(H3,33,40,41,42)/t16-,17-,18-,19-,21-/m0/s1
InChIKeyBNUICCBUBZJTAN-JLCRNFDHSA-N
MW679.83 g/mol
LogP-2.27
Rot. Bonds21

About 3-amino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-1,2,4-triazole-5-carboxamide

3-amino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 51349435) has the molecular formula C29H53N13O6 and a molecular weight of 679.83 g/mol. Its IUPAC name is 3-amino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID51349435
Molecular FormulaC29H53N13O6
Molecular Weight679.83 g/mol
Exact Mass679.42
IUPAC Name3-amino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-1,2,4-triazole-5-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1nc(N)n[nH]1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C29H53N13O6/c1-7-16(6)21(39-25(46)19(12-15(4)5)38-27(48)23-40-29(33)42-41-23)26(47)35-13-20(43)36-17(9-8-10-34-28(31)32)24(45)37-18(22(30)44)11-14(2)3/h14-19,21H,7-13H2,1-6H3,(H2,30,44)(H,35,47)(H,36,43)(H,37,45)(H,38,48)(H,39,46)(H4,31,32,34)(H3,33,40,41,42)/t16-,17-,18-,19-,21-/m0/s1
InChIKeyBNUICCBUBZJTAN-JLCRNFDHSA-N
XLogP-2.27
TPSA320.58 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.83
LogP ≤ 5-2.27
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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'}

Analyze 3-amino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-1,2,4-triazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-1,2,4-triazole-5-carboxamide (CID 51349435) is 3-amino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-1,2,4-triazole-5-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1nc(N)n[nH]1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O.
What is the InChIKey of 3-amino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is BNUICCBUBZJTAN-JLCRNFDHSA-N. The full InChI is InChI=1S/C29H53N13O6/c1-7-16(6)21(39-25(46)19(12-15(4)5)38-27(48)23-40-29(33)42-41-23)26(47)35-13-20(43)36-17(9-8-10-34-28(31)32)24(45)37-18(22(30)44)11-14(2)3/h14-19,21H,7-13H2,1-6H3,(H2,30,44)(H,35,47)(H,36,43)(H,37,45)(H,38,48)(H,39,46)(H4,31,32,34)(H3,33,40,41,42)/t16-,17-,18-,19-,21-/m0/s1.
What are the key properties of 3-amino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 679.83 g/mol, XLogP of -2.27, 21 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 51349435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).