1-[4-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

C31H50N12O4 — CID 167214897

IUPAC1-[4-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
SMILESCCOc1ccccc1N1CCN(c2nc(NCCCCNC(=O)[C@@H](N)CCCN=C(N)N)nc(N3CCC(C(=O)O)CC3)n2)CC1
InChIInChI=1S/C31H50N12O4/c1-2-47-25-10-4-3-9-24(25)41-18-20-43(21-19-41)31-39-29(38-30(40-31)42-16-11-22(12-17-42)27(45)46)37-14-6-5-13-35-26(44)23(32)8-7-15-36-28(33)34/h3-4,9-10,22-23H,2,5-8,11-21,32H2,1H3,(H,35,44)(H,45,46)(H4,33,34,36)(H,37,38,39,40)/t23-/m0/s1
InChIKeyCRAIMSOTWLIKIX-QHCPKHFHSA-N
MW654.82 g/mol
LogP0.59
Rot. Bonds17

About 1-[4-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

1-[4-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 167214897) has the molecular formula C31H50N12O4 and a molecular weight of 654.82 g/mol. Its IUPAC name is 1-[4-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
PubChem CID167214897
Molecular FormulaC31H50N12O4
Molecular Weight654.82 g/mol
Exact Mass654.41
IUPAC Name1-[4-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
SMILESCCOc1ccccc1N1CCN(c2nc(NCCCCNC(=O)[C@@H](N)CCCN=C(N)N)nc(N3CCC(C(=O)O)CC3)n2)CC1
InChIInChI=1S/C31H50N12O4/c1-2-47-25-10-4-3-9-24(25)41-18-20-43(21-19-41)31-39-29(38-30(40-31)42-16-11-22(12-17-42)27(45)46)37-14-6-5-13-35-26(44)23(32)8-7-15-36-28(33)34/h3-4,9-10,22-23H,2,5-8,11-21,32H2,1H3,(H,35,44)(H,45,46)(H4,33,34,36)(H,37,38,39,40)/t23-/m0/s1
InChIKeyCRAIMSOTWLIKIX-QHCPKHFHSA-N
XLogP0.59
TPSA226.47 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.82
LogP ≤ 50.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 1-[4-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (CID 167214897) is 1-[4-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid is CCOc1ccccc1N1CCN(c2nc(NCCCCNC(=O)[C@@H](N)CCCN=C(N)N)nc(N3CCC(C(=O)O)CC3)n2)CC1.
What is the InChIKey of 1-[4-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is CRAIMSOTWLIKIX-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H50N12O4/c1-2-47-25-10-4-3-9-24(25)41-18-20-43(21-19-41)31-39-29(38-30(40-31)42-16-11-22(12-17-42)27(45)46)37-14-6-5-13-35-26(44)23(32)8-7-15-36-28(33)34/h3-4,9-10,22-23H,2,5-8,11-21,32H2,1H3,(H,35,44)(H,45,46)(H4,33,34,36)(H,37,38,39,40)/t23-/m0/s1.
What are the key properties of 1-[4-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
1-[4-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 654.82 g/mol, XLogP of 0.59, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 167214897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).