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

C28H54N12O3 — CID 72708116

IUPAC(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(3-decylimidazol-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCCCCCCCCCCn1cncc1C[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/C28H54N12O3/c1-2-3-4-5-6-7-8-9-16-40-19-35-18-20(40)17-23(39-25(42)21(29)12-10-14-36-27(31)32)26(43)38-22(24(30)41)13-11-15-37-28(33)34/h18-19,21-23H,2-17,29H2,1H3,(H2,30,41)(H,38,43)(H,39,42)(H4,31,32,36)(H4,33,34,37)/t21-,22-,23-/m0/s1
InChIKeyJNPDVWXZEHIABR-VABKMULXSA-N
MW606.82 g/mol
LogP-0.54
Rot. Bonds24

About (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(3-decylimidazol-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-decylimidazol-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 72708116) has the molecular formula C28H54N12O3 and a molecular weight of 606.82 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(3-decylimidazol-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-decylimidazol-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID72708116
Molecular FormulaC28H54N12O3
Molecular Weight606.82 g/mol
Exact Mass606.44
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(3-decylimidazol-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCCCCCCCCCCn1cncc1C[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/C28H54N12O3/c1-2-3-4-5-6-7-8-9-16-40-19-35-18-20(40)17-23(39-25(42)21(29)12-10-14-36-27(31)32)26(43)38-22(24(30)41)13-11-15-37-28(33)34/h18-19,21-23H,2-17,29H2,1H3,(H2,30,41)(H,38,43)(H,39,42)(H4,31,32,36)(H4,33,34,37)/t21-,22-,23-/m0/s1
InChIKeyJNPDVWXZEHIABR-VABKMULXSA-N
XLogP-0.54
TPSA273.93 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.82
LogP ≤ 5-0.54
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-decylimidazol-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-decylimidazol-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 72708116) is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(3-decylimidazol-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-decylimidazol-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-decylimidazol-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is CCCCCCCCCCn1cncc1C[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-(3-decylimidazol-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is JNPDVWXZEHIABR-VABKMULXSA-N. The full InChI is InChI=1S/C28H54N12O3/c1-2-3-4-5-6-7-8-9-16-40-19-35-18-20(40)17-23(39-25(42)21(29)12-10-14-36-27(31)32)26(43)38-22(24(30)41)13-11-15-37-28(33)34/h18-19,21-23H,2-17,29H2,1H3,(H2,30,41)(H,38,43)(H,39,42)(H4,31,32,36)(H4,33,34,37)/t21-,22-,23-/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-decylimidazol-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-decylimidazol-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 606.82 g/mol, XLogP of -0.54, 24 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-decylimidazol-4-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 72708116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).