CID 54563570

C41H45N6O7P — CID 54563570

IUPAC—
SMILESCC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)O/[P+]([O-])=C/C(=O)NCc1ccccc1
InChIInChI=1S/C41H45N6O7P/c1-28(2)20-38(54-55(52)26-37(48)43-23-29-12-5-3-6-13-29)47-40(50)36(22-33-24-42-27-44-33)45-39(49)35(46-41(51)53-25-30-14-7-4-8-15-30)21-32-18-11-17-31-16-9-10-19-34(31)32/h3-19,24,26-28,35-36,38H,20-23,25H2,1-2H3,(H,42,44)(H,43,48)(H,45,49)(H,46,51)(H,47,50)/t35-,36+,38?/m1/s1
InChIKeyZSGQYOFGQKVEEJ-BIQRBTPFSA-N
MW764.82 g/mol
LogP4.42
Rot. Bonds18

About CID 54563570

CID 54563570 (PubChem CID 54563570) has the molecular formula C41H45N6O7P and a molecular weight of 764.82 g/mol.

Molecular Properties

Compound NameCID 54563570
PubChem CID54563570
Molecular FormulaC41H45N6O7P
Molecular Weight764.82 g/mol
Exact Mass764.31
IUPAC Name—
SMILESCC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)O/[P+]([O-])=C/C(=O)NCc1ccccc1
InChIInChI=1S/C41H45N6O7P/c1-28(2)20-38(54-55(52)26-37(48)43-23-29-12-5-3-6-13-29)47-40(50)36(22-33-24-42-27-44-33)45-39(49)35(46-41(51)53-25-30-14-7-4-8-15-30)21-32-18-11-17-31-16-9-10-19-34(31)32/h3-19,24,26-28,35-36,38H,20-23,25H2,1-2H3,(H,42,44)(H,43,48)(H,45,49)(H,46,51)(H,47,50)/t35-,36+,38?/m1/s1
InChIKeyZSGQYOFGQKVEEJ-BIQRBTPFSA-N
XLogP4.42
TPSA186.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.82
LogP ≤ 54.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze CID 54563570 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

benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 173420964
[2-(benzylamino)-2-oxoethyl]-[1-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-methylbutyl]phosphinic acid
CID 70429325
benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 13420936
benzyl N-[(2S)-1-[[(2S)-1-[[1-(butan-2-ylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70428170
benzyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 70428048
CID 70429510
CID 70429510
benzyl N-[(2S)-1-[[(2S)-1-[[1-(ethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70428849
ethyl (4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 54212380
ethyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 70428096
[2-(benzylamino)-2-oxoethyl]-[1-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylbutyl]phosphinic acid
CID 70429577
2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 13131496
2-methylpropyl (4S,5S)-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-7-methyloctanoate
CID 70428771

Frequently Asked Questions

What is the IUPAC name of CID 54563570?
The IUPAC name of CID 54563570 (CID 54563570) is not available.
What is the SMILES notation for CID 54563570?
The canonical SMILES for CID 54563570 is CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)O/[P+]([O-])=C/C(=O)NCc1ccccc1.
What is the InChIKey of CID 54563570?
The InChIKey is ZSGQYOFGQKVEEJ-BIQRBTPFSA-N. The full InChI is InChI=1S/C41H45N6O7P/c1-28(2)20-38(54-55(52)26-37(48)43-23-29-12-5-3-6-13-29)47-40(50)36(22-33-24-42-27-44-33)45-39(49)35(46-41(51)53-25-30-14-7-4-8-15-30)21-32-18-11-17-31-16-9-10-19-34(31)32/h3-19,24,26-28,35-36,38H,20-23,25H2,1-2H3,(H,42,44)(H,43,48)(H,45,49)(H,46,51)(H,47,50)/t35-,36+,38?/m1/s1.
What are the key properties of CID 54563570?
CID 54563570 has a molecular weight of 764.82 g/mol, XLogP of 4.42, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54563570 is sourced from PubChem (CID 54563570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).