(4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(propan-2-ylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid

C19H37N5O4 — CID 130293062

IUPAC(4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(propan-2-ylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid
SMILESCCC(C)N[C@@H](CCC(=O)O)C(=O)NCCNC(=O)[C@H](CN1CC1)NC(C)C
InChIInChI=1S/C19H37N5O4/c1-5-14(4)23-15(6-7-17(25)26)18(27)20-8-9-21-19(28)16(22-13(2)3)12-24-10-11-24/h13-16,22-23H,5-12H2,1-4H3,(H,20,27)(H,21,28)(H,25,26)/t14?,15-,16-/m0/s1
InChIKeyJRMGYZMYNQZSEQ-YVZMLIKISA-N
MW399.54 g/mol
LogP-0.48
Rot. Bonds15

About (4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(propan-2-ylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid

(4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(propan-2-ylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid (PubChem CID 130293062) has the molecular formula C19H37N5O4 and a molecular weight of 399.54 g/mol. Its IUPAC name is (4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(propan-2-ylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(propan-2-ylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid
PubChem CID130293062
Molecular FormulaC19H37N5O4
Molecular Weight399.54 g/mol
Exact Mass399.28
IUPAC Name(4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(propan-2-ylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid
SMILESCCC(C)N[C@@H](CCC(=O)O)C(=O)NCCNC(=O)[C@H](CN1CC1)NC(C)C
InChIInChI=1S/C19H37N5O4/c1-5-14(4)23-15(6-7-17(25)26)18(27)20-8-9-21-19(28)16(22-13(2)3)12-24-10-11-24/h13-16,22-23H,5-12H2,1-4H3,(H,20,27)(H,21,28)(H,25,26)/t14?,15-,16-/m0/s1
InChIKeyJRMGYZMYNQZSEQ-YVZMLIKISA-N
XLogP-0.48
TPSA122.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-amino-4-(butan-2-ylamino)-5-oxopentanoic acid
CID 87360410
5-[6-(dodecanoylamino)hexylamino]-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 174243666
(4S)-4-(heptan-2-ylamino)-5-[2-[[(2S)-2-(hexan-2-ylamino)-3-(pentylamino)propanoyl]amino]ethylamino]-5-oxopentanoic acid
CID 166736874
5-[[1-[[3-(tert-butylamino)-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 174194150
4-amino-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-5-oxopentanoic acid
CID 64890132
3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2-methylpropanoic acid
CID 82323000
(4R)-4-(propan-2-ylamino)hexanoic acid
CID 147977969
(2S)-2-methyl-3-pyrrolidin-1-ylpropanoic acid
CID 51704154
(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 155043416
3-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 54953755
2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 62967934

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(propan-2-ylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(propan-2-ylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid (CID 130293062) is (4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(propan-2-ylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(propan-2-ylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(propan-2-ylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid is CCC(C)N[C@@H](CCC(=O)O)C(=O)NCCNC(=O)[C@H](CN1CC1)NC(C)C.
What is the InChIKey of (4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(propan-2-ylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid?
The InChIKey is JRMGYZMYNQZSEQ-YVZMLIKISA-N. The full InChI is InChI=1S/C19H37N5O4/c1-5-14(4)23-15(6-7-17(25)26)18(27)20-8-9-21-19(28)16(22-13(2)3)12-24-10-11-24/h13-16,22-23H,5-12H2,1-4H3,(H,20,27)(H,21,28)(H,25,26)/t14?,15-,16-/m0/s1.
What are the key properties of (4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(propan-2-ylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid?
(4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(propan-2-ylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid has a molecular weight of 399.54 g/mol, XLogP of -0.48, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(propan-2-ylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid is sourced from PubChem (CID 130293062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).