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

C20H39N5O4 — CID 166736961

IUPAC(4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(tert-butylamino)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)C
InChIInChI=1S/C20H39N5O4/c1-6-14(2)23-15(7-8-17(26)27)18(28)21-9-10-22-19(29)16(13-25-11-12-25)24-20(3,4)5/h14-16,23-24H,6-13H2,1-5H3,(H,21,28)(H,22,29)(H,26,27)/t14?,15-,16-/m0/s1
InChIKeyVJBXNYTVMDUPPH-YVZMLIKISA-N
MW413.56 g/mol
LogP-0.09
Rot. Bonds14

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

(4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(tert-butylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid (PubChem CID 166736961) has the molecular formula C20H39N5O4 and a molecular weight of 413.56 g/mol. Its IUPAC name is (4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(tert-butylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(tert-butylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid
PubChem CID166736961
Molecular FormulaC20H39N5O4
Molecular Weight413.56 g/mol
Exact Mass413.30
IUPAC Name(4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(tert-butylamino)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)C
InChIInChI=1S/C20H39N5O4/c1-6-14(2)23-15(7-8-17(26)27)18(28)21-9-10-22-19(29)16(13-25-11-12-25)24-20(3,4)5/h14-16,23-24H,6-13H2,1-5H3,(H,21,28)(H,22,29)(H,26,27)/t14?,15-,16-/m0/s1
InChIKeyVJBXNYTVMDUPPH-YVZMLIKISA-N
XLogP-0.09
TPSA122.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 5-0.09
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-(propan-2-ylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid
CID 130293062
(4S)-5-amino-4-(butan-2-ylamino)-5-oxopentanoic acid
CID 87360410
(4S)-4-(heptan-2-ylamino)-5-[2-[[(2S)-2-(hexan-2-ylamino)-3-(pentylamino)propanoyl]amino]ethylamino]-5-oxopentanoic acid
CID 166736874
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid
CID 54041640
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
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid;hydrochloride
CID 164588662
(4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane
CID 157218068
2-(tert-butylamino)-4,4-dimethyl-1-(4-methylpiperazin-1-yl)pentan-3-one
CID 20750348
(2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid
CID 59763153
3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2-methylpropanoic acid
CID 82323000
3-[4-[1-(butylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanoic acid
CID 43522452
3-[4-(2-methylbutyl)piperazin-1-yl]propanoic acid
CID 62104961

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(tert-butylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(tert-butylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid (CID 166736961) is (4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(tert-butylamino)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-(tert-butylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(tert-butylamino)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)C.
What is the InChIKey of (4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(tert-butylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid?
The InChIKey is VJBXNYTVMDUPPH-YVZMLIKISA-N. The full InChI is InChI=1S/C20H39N5O4/c1-6-14(2)23-15(7-8-17(26)27)18(28)21-9-10-22-19(29)16(13-25-11-12-25)24-20(3,4)5/h14-16,23-24H,6-13H2,1-5H3,(H,21,28)(H,22,29)(H,26,27)/t14?,15-,16-/m0/s1.
What are the key properties of (4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(tert-butylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid?
(4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(tert-butylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid has a molecular weight of 413.56 g/mol, XLogP of -0.09, 14 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-(tert-butylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid is sourced from PubChem (CID 166736961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).