(4S)-4-(heptan-2-ylamino)-5-[2-[[(2S)-2-(hexan-2-ylamino)-3-(pentylamino)propanoyl]amino]ethylamino]-5-oxopentanoic acid

C28H57N5O4 — CID 166736874

IUPAC(4S)-4-(heptan-2-ylamino)-5-[2-[[(2S)-2-(hexan-2-ylamino)-3-(pentylamino)propanoyl]amino]ethylamino]-5-oxopentanoic acid
SMILESCCCCCNC[C@H](NC(C)CCCC)C(=O)NCCNC(=O)[C@H](CCC(=O)O)NC(C)CCCCC
InChIInChI=1S/C28H57N5O4/c1-6-9-12-15-23(5)32-24(16-17-26(34)35)27(36)30-19-20-31-28(37)25(21-29-18-13-10-7-2)33-22(4)14-11-8-3/h22-25,29,32-33H,6-21H2,1-5H3,(H,30,36)(H,31,37)(H,34,35)/t22?,23?,24-,25-/m0/s1
InChIKeyADWCNAMAWZSPBY-OVKIHRCZSA-N
MW527.80 g/mol
LogP3.33
Rot. Bonds25

About (4S)-4-(heptan-2-ylamino)-5-[2-[[(2S)-2-(hexan-2-ylamino)-3-(pentylamino)propanoyl]amino]ethylamino]-5-oxopentanoic acid

(4S)-4-(heptan-2-ylamino)-5-[2-[[(2S)-2-(hexan-2-ylamino)-3-(pentylamino)propanoyl]amino]ethylamino]-5-oxopentanoic acid (PubChem CID 166736874) has the molecular formula C28H57N5O4 and a molecular weight of 527.80 g/mol. Its IUPAC name is (4S)-4-(heptan-2-ylamino)-5-[2-[[(2S)-2-(hexan-2-ylamino)-3-(pentylamino)propanoyl]amino]ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-(heptan-2-ylamino)-5-[2-[[(2S)-2-(hexan-2-ylamino)-3-(pentylamino)propanoyl]amino]ethylamino]-5-oxopentanoic acid
PubChem CID166736874
Molecular FormulaC28H57N5O4
Molecular Weight527.80 g/mol
Exact Mass527.44
IUPAC Name(4S)-4-(heptan-2-ylamino)-5-[2-[[(2S)-2-(hexan-2-ylamino)-3-(pentylamino)propanoyl]amino]ethylamino]-5-oxopentanoic acid
SMILESCCCCCNC[C@H](NC(C)CCCC)C(=O)NCCNC(=O)[C@H](CCC(=O)O)NC(C)CCCCC
InChIInChI=1S/C28H57N5O4/c1-6-9-12-15-23(5)32-24(16-17-26(34)35)27(36)30-19-20-31-28(37)25(21-29-18-13-10-7-2)33-22(4)14-11-8-3/h22-25,29,32-33H,6-21H2,1-5H3,(H,30,36)(H,31,37)(H,34,35)/t22?,23?,24-,25-/m0/s1
InChIKeyADWCNAMAWZSPBY-OVKIHRCZSA-N
XLogP3.33
TPSA131.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.80
LogP ≤ 53.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-4-(heptan-2-ylamino)-5-[2-[[(2S)-2-(hexan-2-ylamino)-3-(pentylamino)propanoyl]amino]ethylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-(heptadecan-2-ylamino)pentanedioic acid
CID 121284331
5-[6-(dodecanoylamino)hexylamino]-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 174243666
butanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol
CID 21332461
4-hydrazinyl-5-(octadecylamino)-5-oxopentanoic acid
CID 89316216
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
2-methyl-6-[[1-oxo-1-(pentylamino)propan-2-yl]amino]heptanoic acid
CID 65289301
2-(octan-2-ylamino)-N-pentylpropanamide
CID 61476673
(4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(tert-butylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid
CID 166736961
(4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(propan-2-ylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid
CID 130293062
N-butyl-2-(heptan-2-ylamino)propanamide
CID 54950626
(2S)-2-(2-methylheptanoylamino)pentanedioic acid
CID 90258188
6-(2-butyloctanoylamino)hexanoic acid
CID 175445274

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(heptan-2-ylamino)-5-[2-[[(2S)-2-(hexan-2-ylamino)-3-(pentylamino)propanoyl]amino]ethylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-(heptan-2-ylamino)-5-[2-[[(2S)-2-(hexan-2-ylamino)-3-(pentylamino)propanoyl]amino]ethylamino]-5-oxopentanoic acid (CID 166736874) is (4S)-4-(heptan-2-ylamino)-5-[2-[[(2S)-2-(hexan-2-ylamino)-3-(pentylamino)propanoyl]amino]ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-(heptan-2-ylamino)-5-[2-[[(2S)-2-(hexan-2-ylamino)-3-(pentylamino)propanoyl]amino]ethylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-(heptan-2-ylamino)-5-[2-[[(2S)-2-(hexan-2-ylamino)-3-(pentylamino)propanoyl]amino]ethylamino]-5-oxopentanoic acid is CCCCCNC[C@H](NC(C)CCCC)C(=O)NCCNC(=O)[C@H](CCC(=O)O)NC(C)CCCCC.
What is the InChIKey of (4S)-4-(heptan-2-ylamino)-5-[2-[[(2S)-2-(hexan-2-ylamino)-3-(pentylamino)propanoyl]amino]ethylamino]-5-oxopentanoic acid?
The InChIKey is ADWCNAMAWZSPBY-OVKIHRCZSA-N. The full InChI is InChI=1S/C28H57N5O4/c1-6-9-12-15-23(5)32-24(16-17-26(34)35)27(36)30-19-20-31-28(37)25(21-29-18-13-10-7-2)33-22(4)14-11-8-3/h22-25,29,32-33H,6-21H2,1-5H3,(H,30,36)(H,31,37)(H,34,35)/t22?,23?,24-,25-/m0/s1.
What are the key properties of (4S)-4-(heptan-2-ylamino)-5-[2-[[(2S)-2-(hexan-2-ylamino)-3-(pentylamino)propanoyl]amino]ethylamino]-5-oxopentanoic acid?
(4S)-4-(heptan-2-ylamino)-5-[2-[[(2S)-2-(hexan-2-ylamino)-3-(pentylamino)propanoyl]amino]ethylamino]-5-oxopentanoic acid has a molecular weight of 527.80 g/mol, XLogP of 3.33, 25 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(heptan-2-ylamino)-5-[2-[[(2S)-2-(hexan-2-ylamino)-3-(pentylamino)propanoyl]amino]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 166736874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).