N-[(2S)-1-[4-[[(2S)-1-(3-aminopropylamino)propan-2-yl]amino]butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide

C23H41N5O3 — CID 102008653

About N-[(2S)-1-[4-[[(2S)-1-(3-aminopropylamino)propan-2-yl]amino]butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide

N-[(2S)-1-[4-[[(2S)-1-(3-aminopropylamino)propan-2-yl]amino]butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide (PubChem CID 102008653) has the molecular formula C23H41N5O3 and a molecular weight of 435.61 g/mol. Its IUPAC name is N-[(2S)-1-[4-[[(2S)-1-(3-aminopropylamino)propan-2-yl]amino]butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[[(2S)-1-(3-aminopropylamino)propan-2-yl]amino]butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide
• PubChem CID: 102008653
• Molecular Formula: C23H41N5O3
• Molecular Weight: 435.61 g/mol
• Exact Mass: 435.32
• IUPAC Name: N-[(2S)-1-[4-[[(2S)-1-(3-aminopropylamino)propan-2-yl]amino]butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide
• SMILES: CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCN[C@@H](C)CNCCCN
• InChI: InChI=1S/C23H41N5O3/c1-3-7-22(30)28-21(16-19-8-10-20(29)11-9-19)23(31)27-15-5-4-14-26-18(2)17-25-13-6-12-24/h8-11,18,21,25-26,29H,3-7,12-17,24H2,1-2H3,(H,27,31)(H,28,30)/t18-,21-/m0/s1
• InChIKey: JDRRPCCVEPWOBJ-RXVVDRJESA-N
• XLogP: 1.03
• TPSA: 128.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.61
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[[(2S)-1-(3-aminopropylamino)propan-2-yl]amino]butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide?

The IUPAC name of N-[(2S)-1-[4-[[(2S)-1-(3-aminopropylamino)propan-2-yl]amino]butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide (CID 102008653) is N-[(2S)-1-[4-[[(2S)-1-(3-aminopropylamino)propan-2-yl]amino]butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide.

What is the SMILES notation for N-[(2S)-1-[4-[[(2S)-1-(3-aminopropylamino)propan-2-yl]amino]butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide?

The canonical SMILES for N-[(2S)-1-[4-[[(2S)-1-(3-aminopropylamino)propan-2-yl]amino]butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide is CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCN[C@@H](C)CNCCCN.

What is the InChIKey of N-[(2S)-1-[4-[[(2S)-1-(3-aminopropylamino)propan-2-yl]amino]butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide?

The InChIKey is JDRRPCCVEPWOBJ-RXVVDRJESA-N. The full InChI is InChI=1S/C23H41N5O3/c1-3-7-22(30)28-21(16-19-8-10-20(29)11-9-19)23(31)27-15-5-4-14-26-18(2)17-25-13-6-12-24/h8-11,18,21,25-26,29H,3-7,12-17,24H2,1-2H3,(H,27,31)(H,28,30)/t18-,21-/m0/s1.

What are the key properties of N-[(2S)-1-[4-[[(2S)-1-(3-aminopropylamino)propan-2-yl]amino]butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide?

N-[(2S)-1-[4-[[(2S)-1-(3-aminopropylamino)propan-2-yl]amino]butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide has a molecular weight of 435.61 g/mol, XLogP of 1.03, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[[(2S)-1-(3-aminopropylamino)propan-2-yl]amino]butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 102008653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).