(2S)-2-(3,3-diphenylpropanoylamino)-N-[3-[[3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]phenyl]-hydroxymethyl]phenyl]-4-methylpentanamide

C55H60N4O5 — CID 101214031

IUPAC(2S)-2-(3,3-diphenylpropanoylamino)-N-[3-[[3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]phenyl]-hydroxymethyl]phenyl]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)CC(c1ccccc1)c1ccccc1)C(=O)Nc1cccc(C(O)c2cccc(NC(=O)[C@H](CC(C)C)NC(=O)CC(c3ccccc3)c3ccccc3)c2)c1
InChIInChI=1S/C55H60N4O5/c1-37(2)31-49(58-51(60)35-47(39-19-9-5-10-20-39)40-21-11-6-12-22-40)54(63)56-45-29-17-27-43(33-45)53(62)44-28-18-30-46(34-44)57-55(64)50(32-38(3)4)59-52(61)36-48(41-23-13-7-14-24-41)42-25-15-8-16-26-42/h5-30,33-34,37-38,47-50,53,62H,31-32,35-36H2,1-4H3,(H,56,63)(H,57,64)(H,58,60)(H,59,61)/t49-,50-/m0/s1
InChIKeyPYHGXZCGSOHWNZ-WLTNIFSVSA-N
MW857.11 g/mol
LogP10.15
Rot. Bonds20

About (2S)-2-(3,3-diphenylpropanoylamino)-N-[3-[[3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]phenyl]-hydroxymethyl]phenyl]-4-methylpentanamide

(2S)-2-(3,3-diphenylpropanoylamino)-N-[3-[[3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]phenyl]-hydroxymethyl]phenyl]-4-methylpentanamide (PubChem CID 101214031) has the molecular formula C55H60N4O5 and a molecular weight of 857.11 g/mol. Its IUPAC name is (2S)-2-(3,3-diphenylpropanoylamino)-N-[3-[[3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]phenyl]-hydroxymethyl]phenyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-(3,3-diphenylpropanoylamino)-N-[3-[[3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]phenyl]-hydroxymethyl]phenyl]-4-methylpentanamide
PubChem CID101214031
Molecular FormulaC55H60N4O5
Molecular Weight857.11 g/mol
Exact Mass856.46
IUPAC Name(2S)-2-(3,3-diphenylpropanoylamino)-N-[3-[[3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]phenyl]-hydroxymethyl]phenyl]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)CC(c1ccccc1)c1ccccc1)C(=O)Nc1cccc(C(O)c2cccc(NC(=O)[C@H](CC(C)C)NC(=O)CC(c3ccccc3)c3ccccc3)c2)c1
InChIInChI=1S/C55H60N4O5/c1-37(2)31-49(58-51(60)35-47(39-19-9-5-10-20-39)40-21-11-6-12-22-40)54(63)56-45-29-17-27-43(33-45)53(62)44-28-18-30-46(34-44)57-55(64)50(32-38(3)4)59-52(61)36-48(41-23-13-7-14-24-41)42-25-15-8-16-26-42/h5-30,33-34,37-38,47-50,53,62H,31-32,35-36H2,1-4H3,(H,56,63)(H,57,64)(H,58,60)(H,59,61)/t49-,50-/m0/s1
InChIKeyPYHGXZCGSOHWNZ-WLTNIFSVSA-N
XLogP10.15
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.11
LogP ≤ 510.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(3,3-diphenylpropanoylamino)-N-[3-[[3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]phenyl]-hydroxymethyl]phenyl]-4-methylpentanamide with MolForge

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Related Compounds

4-methyl-2-(3-methylbutanoylamino)-N-[3-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]pentanamide
CID 74926917
N-[(1S)-3-methyl-1-phenylbutyl]-3,3-diphenylpropanamide
CID 38003610
N-(3-acetamidophenyl)-3,3-diphenylpropanamide
CID 1190632
4-methyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]pentanoic acid
CID 119188017
N-(3-iodophenyl)-3,3-diphenylpropanamide
CID 1297500
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
CID 43704276
(2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid
CID 119362028
(2R)-N-[3-[(1S)-1-hydroxyethyl]phenyl]-2-phenylbutanamide
CID 7314172
2-[(2-amino-2-methylpropanoyl)amino]-4-methyl-N-phenylpentanamide
CID 67891223
2-(carbamoylamino)-N-[3-(hydroxymethyl)phenyl]-4-methylpentanamide
CID 60629921
2-(carbamoylamino)-3-phenyl-N-(3-propan-2-ylphenyl)propanamide
CID 24636305
3-methyl-N-(3-propan-2-ylphenyl)butanamide
CID 21491914

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3-diphenylpropanoylamino)-N-[3-[[3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]phenyl]-hydroxymethyl]phenyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-(3,3-diphenylpropanoylamino)-N-[3-[[3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]phenyl]-hydroxymethyl]phenyl]-4-methylpentanamide (CID 101214031) is (2S)-2-(3,3-diphenylpropanoylamino)-N-[3-[[3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]phenyl]-hydroxymethyl]phenyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-(3,3-diphenylpropanoylamino)-N-[3-[[3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]phenyl]-hydroxymethyl]phenyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-(3,3-diphenylpropanoylamino)-N-[3-[[3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]phenyl]-hydroxymethyl]phenyl]-4-methylpentanamide is CC(C)C[C@H](NC(=O)CC(c1ccccc1)c1ccccc1)C(=O)Nc1cccc(C(O)c2cccc(NC(=O)[C@H](CC(C)C)NC(=O)CC(c3ccccc3)c3ccccc3)c2)c1.
What is the InChIKey of (2S)-2-(3,3-diphenylpropanoylamino)-N-[3-[[3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]phenyl]-hydroxymethyl]phenyl]-4-methylpentanamide?
The InChIKey is PYHGXZCGSOHWNZ-WLTNIFSVSA-N. The full InChI is InChI=1S/C55H60N4O5/c1-37(2)31-49(58-51(60)35-47(39-19-9-5-10-20-39)40-21-11-6-12-22-40)54(63)56-45-29-17-27-43(33-45)53(62)44-28-18-30-46(34-44)57-55(64)50(32-38(3)4)59-52(61)36-48(41-23-13-7-14-24-41)42-25-15-8-16-26-42/h5-30,33-34,37-38,47-50,53,62H,31-32,35-36H2,1-4H3,(H,56,63)(H,57,64)(H,58,60)(H,59,61)/t49-,50-/m0/s1.
What are the key properties of (2S)-2-(3,3-diphenylpropanoylamino)-N-[3-[[3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]phenyl]-hydroxymethyl]phenyl]-4-methylpentanamide?
(2S)-2-(3,3-diphenylpropanoylamino)-N-[3-[[3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]phenyl]-hydroxymethyl]phenyl]-4-methylpentanamide has a molecular weight of 857.11 g/mol, XLogP of 10.15, 20 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3-diphenylpropanoylamino)-N-[3-[[3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]phenyl]-hydroxymethyl]phenyl]-4-methylpentanamide is sourced from PubChem (CID 101214031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).