(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1,3-diheptylimidazol-1-ium-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

C32H63N12O3+ — CID 72708048

IUPAC(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1,3-diheptylimidazol-1-ium-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCCCCCCCn1c[n+](CCCCCCC)cc1C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C32H62N12O3/c1-3-5-7-9-11-19-43-22-24(44(23-43)20-12-10-8-6-4-2)21-27(42-29(46)25(33)15-13-17-39-31(35)36)30(47)41-26(28(34)45)16-14-18-40-32(37)38/h22-23,25-27H,3-21,33H2,1-2H3,(H11-,34,35,36,37,38,39,40,41,42,45,46,47)/p+1/t25-,26-,27-/m0/s1
InChIKeyRRBGOCCOYAKNBF-QKDODKLFSA-O
MW663.94 g/mol
LogP0.15
Rot. Bonds27

About (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1,3-diheptylimidazol-1-ium-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1,3-diheptylimidazol-1-ium-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 72708048) has the molecular formula C32H63N12O3+ and a molecular weight of 663.94 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1,3-diheptylimidazol-1-ium-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1,3-diheptylimidazol-1-ium-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID72708048
Molecular FormulaC32H63N12O3+
Molecular Weight663.94 g/mol
Exact Mass663.51
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1,3-diheptylimidazol-1-ium-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCCCCCCCn1c[n+](CCCCCCC)cc1C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C32H62N12O3/c1-3-5-7-9-11-19-43-22-24(44(23-43)20-12-10-8-6-4-2)21-27(42-29(46)25(33)15-13-17-39-31(35)36)30(47)41-26(28(34)45)16-14-18-40-32(37)38/h22-23,25-27H,3-21,33H2,1-2H3,(H11-,34,35,36,37,38,39,40,41,42,45,46,47)/p+1/t25-,26-,27-/m0/s1
InChIKeyRRBGOCCOYAKNBF-QKDODKLFSA-O
XLogP0.15
TPSA264.92 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.94
LogP ≤ 50.15
H-Bond Donors ≤ 58
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1,3-diheptylimidazol-1-ium-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1,3-diheptylimidazol-1-ium-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1,3-diheptylimidazol-1-ium-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 72708048) is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1,3-diheptylimidazol-1-ium-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1,3-diheptylimidazol-1-ium-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1,3-diheptylimidazol-1-ium-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is CCCCCCCn1c[n+](CCCCCCC)cc1C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1,3-diheptylimidazol-1-ium-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is RRBGOCCOYAKNBF-QKDODKLFSA-O. The full InChI is InChI=1S/C32H62N12O3/c1-3-5-7-9-11-19-43-22-24(44(23-43)20-12-10-8-6-4-2)21-27(42-29(46)25(33)15-13-17-39-31(35)36)30(47)41-26(28(34)45)16-14-18-40-32(37)38/h22-23,25-27H,3-21,33H2,1-2H3,(H11-,34,35,36,37,38,39,40,41,42,45,46,47)/p+1/t25-,26-,27-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1,3-diheptylimidazol-1-ium-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1,3-diheptylimidazol-1-ium-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 663.94 g/mol, XLogP of 0.15, 27 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1,3-diheptylimidazol-1-ium-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 72708048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).