(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[3-(3-cyclohexylpropyl)imidazol-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

C27H50N12O3 — CID 71813513

IUPAC(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[3-(3-cyclohexylpropyl)imidazol-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cncn1CCCC1CCCCC1)NC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C27H50N12O3/c28-20(10-4-12-35-26(30)31)24(41)38-22(25(42)37-21(23(29)40)11-5-13-36-27(32)33)15-19-16-34-17-39(19)14-6-9-18-7-2-1-3-8-18/h16-18,20-22H,1-15,28H2,(H2,29,40)(H,37,42)(H,38,41)(H4,30,31,35)(H4,32,33,36)/t20-,21-,22-/m0/s1
InChIKeyIMBMLTKQRYUORJ-FKBYEOEOSA-N
MW590.78 g/mol
LogP-1.32
Rot. Bonds19

About (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[3-(3-cyclohexylpropyl)imidazol-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-[3-(3-cyclohexylpropyl)imidazol-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 71813513) has the molecular formula C27H50N12O3 and a molecular weight of 590.78 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[3-(3-cyclohexylpropyl)imidazol-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-[3-(3-cyclohexylpropyl)imidazol-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID71813513
Molecular FormulaC27H50N12O3
Molecular Weight590.78 g/mol
Exact Mass590.41
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[3-(3-cyclohexylpropyl)imidazol-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cncn1CCCC1CCCCC1)NC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C27H50N12O3/c28-20(10-4-12-35-26(30)31)24(41)38-22(25(42)37-21(23(29)40)11-5-13-36-27(32)33)15-19-16-34-17-39(19)14-6-9-18-7-2-1-3-8-18/h16-18,20-22H,1-15,28H2,(H2,29,40)(H,37,42)(H,38,41)(H4,30,31,35)(H4,32,33,36)/t20-,21-,22-/m0/s1
InChIKeyIMBMLTKQRYUORJ-FKBYEOEOSA-N
XLogP-1.32
TPSA273.93 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.78
LogP ≤ 5-1.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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 (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[3-(3-cyclohexylpropyl)imidazol-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-[3-(3-cyclohexylpropyl)imidazol-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 71813513) is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[3-(3-cyclohexylpropyl)imidazol-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-[3-(3-cyclohexylpropyl)imidazol-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-[3-(3-cyclohexylpropyl)imidazol-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cncn1CCCC1CCCCC1)NC(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[3-(3-cyclohexylpropyl)imidazol-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is IMBMLTKQRYUORJ-FKBYEOEOSA-N. The full InChI is InChI=1S/C27H50N12O3/c28-20(10-4-12-35-26(30)31)24(41)38-22(25(42)37-21(23(29)40)11-5-13-36-27(32)33)15-19-16-34-17-39(19)14-6-9-18-7-2-1-3-8-18/h16-18,20-22H,1-15,28H2,(H2,29,40)(H,37,42)(H,38,41)(H4,30,31,35)(H4,32,33,36)/t20-,21-,22-/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-[3-(3-cyclohexylpropyl)imidazol-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-[3-(3-cyclohexylpropyl)imidazol-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 590.78 g/mol, XLogP of -1.32, 19 rotatable bonds, 8 hydrogen bond donors, and 8 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-[3-(3-cyclohexylpropyl)imidazol-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 71813513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).