N-[(2S)-1-[3-[[(1R,2R)-2-[(3-aminopropylamino)methyl]cyclopropyl]methylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide

C24H41N5O3 — CID 155546334

IUPACN-[(2S)-1-[3-[[(1R,2R)-2-[(3-aminopropylamino)methyl]cyclopropyl]methylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide
SMILESCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNC[C@@H]1C[C@H]1CNCCCN
InChIInChI=1S/C24H41N5O3/c1-2-5-23(31)29-22(14-18-6-8-21(30)9-7-18)24(32)28-13-4-12-27-17-20-15-19(20)16-26-11-3-10-25/h6-9,19-20,22,26-27,30H,2-5,10-17,25H2,1H3,(H,28,32)(H,29,31)/t19-,20-,22-/m0/s1
InChIKeyAZKMTKVSVYHHAA-ONTIZHBOSA-N
MW447.62 g/mol
LogP0.89
Rot. Bonds17

About N-[(2S)-1-[3-[[(1R,2R)-2-[(3-aminopropylamino)methyl]cyclopropyl]methylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide

N-[(2S)-1-[3-[[(1R,2R)-2-[(3-aminopropylamino)methyl]cyclopropyl]methylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide (PubChem CID 155546334) has the molecular formula C24H41N5O3 and a molecular weight of 447.62 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[(1R,2R)-2-[(3-aminopropylamino)methyl]cyclopropyl]methylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[(1R,2R)-2-[(3-aminopropylamino)methyl]cyclopropyl]methylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide
PubChem CID155546334
Molecular FormulaC24H41N5O3
Molecular Weight447.62 g/mol
Exact Mass447.32
IUPAC NameN-[(2S)-1-[3-[[(1R,2R)-2-[(3-aminopropylamino)methyl]cyclopropyl]methylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide
SMILESCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNC[C@@H]1C[C@H]1CNCCCN
InChIInChI=1S/C24H41N5O3/c1-2-5-23(31)29-22(14-18-6-8-21(30)9-7-18)24(32)28-13-4-12-27-17-20-15-19(20)16-26-11-3-10-25/h6-9,19-20,22,26-27,30H,2-5,10-17,25H2,1H3,(H,28,32)(H,29,31)/t19-,20-,22-/m0/s1
InChIKeyAZKMTKVSVYHHAA-ONTIZHBOSA-N
XLogP0.89
TPSA128.51 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 50.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[3-[[(1R,2R)-2-[(3-aminopropylamino)methyl]cyclopropyl]methylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-[4-[[(2S)-1-(3-aminopropylamino)propan-2-yl]amino]butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide
CID 102008653
N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide
CID 59878928
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide;tris(2,2,2-trifluoroacetic acid)
CID 11787731
(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide
CID 10145999
N-[(2S)-1-[3-[3-(4-aminobutylamino)propylamino]propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide
CID 14608133
N-[(1R)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]butanamide
CID 11204996
N-[(1R)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]butanamide;tris(2,2,2-trifluoroacetic acid)
CID 11204995
(2S)-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 10122915
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408
5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide
CID 130436789
(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide;bis(2,2,2-trifluoroacetic acid)
CID 10145998
N-[(2S)-1-[8-(3-aminopropylamino)octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]cyclohexanecarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 10168992

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[(1R,2R)-2-[(3-aminopropylamino)methyl]cyclopropyl]methylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(2S)-1-[3-[[(1R,2R)-2-[(3-aminopropylamino)methyl]cyclopropyl]methylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide (CID 155546334) is N-[(2S)-1-[3-[[(1R,2R)-2-[(3-aminopropylamino)methyl]cyclopropyl]methylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(2S)-1-[3-[[(1R,2R)-2-[(3-aminopropylamino)methyl]cyclopropyl]methylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(2S)-1-[3-[[(1R,2R)-2-[(3-aminopropylamino)methyl]cyclopropyl]methylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide is CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNC[C@@H]1C[C@H]1CNCCCN.
What is the InChIKey of N-[(2S)-1-[3-[[(1R,2R)-2-[(3-aminopropylamino)methyl]cyclopropyl]methylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide?
The InChIKey is AZKMTKVSVYHHAA-ONTIZHBOSA-N. The full InChI is InChI=1S/C24H41N5O3/c1-2-5-23(31)29-22(14-18-6-8-21(30)9-7-18)24(32)28-13-4-12-27-17-20-15-19(20)16-26-11-3-10-25/h6-9,19-20,22,26-27,30H,2-5,10-17,25H2,1H3,(H,28,32)(H,29,31)/t19-,20-,22-/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[(1R,2R)-2-[(3-aminopropylamino)methyl]cyclopropyl]methylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide?
N-[(2S)-1-[3-[[(1R,2R)-2-[(3-aminopropylamino)methyl]cyclopropyl]methylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide has a molecular weight of 447.62 g/mol, XLogP of 0.89, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[(1R,2R)-2-[(3-aminopropylamino)methyl]cyclopropyl]methylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 155546334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).