4-decoxy-N-[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(3-imidazol-1-ylpropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide

C38H54N10O6 — CID 46879279

IUPAC4-decoxy-N-[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(3-imidazol-1-ylpropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C38H54N10O6/c1-2-3-4-5-6-7-8-9-19-54-31-13-11-28(12-14-31)35(50)45-32(20-29-22-40-25-43-29)37(52)46-33(21-30-23-41-26-44-30)38(53)47-34(24-49)36(51)42-15-10-17-48-18-16-39-27-48/h11-14,16,18,22-23,25-27,32-34,49H,2-10,15,17,19-21,24H2,1H3,(H,40,43)(H,41,44)(H,42,51)(H,45,50)(H,46,52)(H,47,53)/t32-,33-,34-/m0/s1
InChIKeyRDKSSWXUEDSUFS-AFEGWXKPSA-N
MW746.91 g/mol
LogP2.60
Rot. Bonds26

About 4-decoxy-N-[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(3-imidazol-1-ylpropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide

4-decoxy-N-[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(3-imidazol-1-ylpropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide (PubChem CID 46879279) has the molecular formula C38H54N10O6 and a molecular weight of 746.91 g/mol. Its IUPAC name is 4-decoxy-N-[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(3-imidazol-1-ylpropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-decoxy-N-[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(3-imidazol-1-ylpropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide
PubChem CID46879279
Molecular FormulaC38H54N10O6
Molecular Weight746.91 g/mol
Exact Mass746.42
IUPAC Name4-decoxy-N-[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(3-imidazol-1-ylpropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C38H54N10O6/c1-2-3-4-5-6-7-8-9-19-54-31-13-11-28(12-14-31)35(50)45-32(20-29-22-40-25-43-29)37(52)46-33(21-30-23-41-26-44-30)38(53)47-34(24-49)36(51)42-15-10-17-48-18-16-39-27-48/h11-14,16,18,22-23,25-27,32-34,49H,2-10,15,17,19-21,24H2,1H3,(H,40,43)(H,41,44)(H,42,51)(H,45,50)(H,46,52)(H,47,53)/t32-,33-,34-/m0/s1
InChIKeyRDKSSWXUEDSUFS-AFEGWXKPSA-N
XLogP2.60
TPSA221.04 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.91
LogP ≤ 52.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-decoxy-N-[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(3-imidazol-1-ylpropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-decoxy-N-[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(3-imidazol-1-ylpropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide (CID 46879279) is 4-decoxy-N-[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(3-imidazol-1-ylpropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-decoxy-N-[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(3-imidazol-1-ylpropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-decoxy-N-[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(3-imidazol-1-ylpropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide is CCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)NCCCn2ccnc2)cc1.
What is the InChIKey of 4-decoxy-N-[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(3-imidazol-1-ylpropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide?
The InChIKey is RDKSSWXUEDSUFS-AFEGWXKPSA-N. The full InChI is InChI=1S/C38H54N10O6/c1-2-3-4-5-6-7-8-9-19-54-31-13-11-28(12-14-31)35(50)45-32(20-29-22-40-25-43-29)37(52)46-33(21-30-23-41-26-44-30)38(53)47-34(24-49)36(51)42-15-10-17-48-18-16-39-27-48/h11-14,16,18,22-23,25-27,32-34,49H,2-10,15,17,19-21,24H2,1H3,(H,40,43)(H,41,44)(H,42,51)(H,45,50)(H,46,52)(H,47,53)/t32-,33-,34-/m0/s1.
What are the key properties of 4-decoxy-N-[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(3-imidazol-1-ylpropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide?
4-decoxy-N-[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(3-imidazol-1-ylpropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide has a molecular weight of 746.91 g/mol, XLogP of 2.60, 26 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxy-N-[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(3-imidazol-1-ylpropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 46879279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).