(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide

C21H42N4O3 — CID 59033718

IUPAC(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide
SMILESCCCCC[C@H](NC(=O)[C@H](CCCCC)NC(=O)[C@@H](N)CCCCC)C(N)=O
InChIInChI=1S/C21H42N4O3/c1-4-7-10-13-16(22)20(27)25-18(15-12-9-6-3)21(28)24-17(19(23)26)14-11-8-5-2/h16-18H,4-15,22H2,1-3H3,(H2,23,26)(H,24,28)(H,25,27)/t16-,17-,18-/m0/s1
InChIKeyJCJCELYQIDFRBH-BZSNNMDCSA-N
MW398.59 g/mol
LogP2.51
Rot. Bonds17

About (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide

(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide (PubChem CID 59033718) has the molecular formula C21H42N4O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide
PubChem CID59033718
Molecular FormulaC21H42N4O3
Molecular Weight398.59 g/mol
Exact Mass398.33
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide
SMILESCCCCC[C@H](NC(=O)[C@H](CCCCC)NC(=O)[C@@H](N)CCCCC)C(N)=O
InChIInChI=1S/C21H42N4O3/c1-4-7-10-13-16(22)20(27)25-18(15-12-9-6-3)21(28)24-17(19(23)26)14-11-8-5-2/h16-18H,4-15,22H2,1-3H3,(H2,23,26)(H,24,28)(H,25,27)/t16-,17-,18-/m0/s1
InChIKeyJCJCELYQIDFRBH-BZSNNMDCSA-N
XLogP2.51
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[1-oxo-1-(propan-2-ylamino)heptan-2-yl]heptanamide
CID 58871564
2-amino-N-[1-[(2-methyl-3-oxononan-4-yl)amino]-1-oxoheptan-2-yl]heptanamide
CID 159407083
2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid
CID 121291203
(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 10329066
6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid
CID 126760734
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 25089994
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 10290641
(2S)-6-amino-2-[[4-amino-2-(2-aminohexanoylamino)butanoyl]amino]hexanoic acid
CID 24983240
methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide
CID 170598010
N-[6-amino-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]tetradecanamide
CID 102528049
(2S)-6-amino-2-(octanoylamino)-7-oxotetradecanamide
CID 87813110
N-[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexadecanamide
CID 73212161

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide (CID 59033718) is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide is CCCCC[C@H](NC(=O)[C@H](CCCCC)NC(=O)[C@@H](N)CCCCC)C(N)=O.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide?
The InChIKey is JCJCELYQIDFRBH-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H42N4O3/c1-4-7-10-13-16(22)20(27)25-18(15-12-9-6-3)21(28)24-17(19(23)26)14-11-8-5-2/h16-18H,4-15,22H2,1-3H3,(H2,23,26)(H,24,28)(H,25,27)/t16-,17-,18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide?
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide has a molecular weight of 398.59 g/mol, XLogP of 2.51, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide is sourced from PubChem (CID 59033718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).