(3S)-7-butan-2-yl-3-methyl-10-[(1S)-1-phenylethyl]-1,4,7,10,14-pentazacycloheptadecane-2,5,8,11,15-pentone

C25H37N5O5 — CID 24939074

IUPAC(3S)-7-butan-2-yl-3-methyl-10-[(1S)-1-phenylethyl]-1,4,7,10,14-pentazacycloheptadecane-2,5,8,11,15-pentone
SMILESCCC(C)N1CC(=O)N[C@@H](C)C(=O)NCCC(=O)NCCC(=O)N([C@@H](C)c2ccccc2)CC1=O
InChIInChI=1S/C25H37N5O5/c1-5-17(2)29-15-22(32)28-18(3)25(35)27-13-11-21(31)26-14-12-23(33)30(16-24(29)34)19(4)20-9-7-6-8-10-20/h6-10,17-19H,5,11-16H2,1-4H3,(H,26,31)(H,27,35)(H,28,32)/t17?,18-,19-/m0/s1
InChIKeyVYTMWPBCINNART-MNNMKWMVSA-N
MW487.60 g/mol
LogP0.73
Rot. Bonds4

About (3S)-7-butan-2-yl-3-methyl-10-[(1S)-1-phenylethyl]-1,4,7,10,14-pentazacycloheptadecane-2,5,8,11,15-pentone

(3S)-7-butan-2-yl-3-methyl-10-[(1S)-1-phenylethyl]-1,4,7,10,14-pentazacycloheptadecane-2,5,8,11,15-pentone (PubChem CID 24939074) has the molecular formula C25H37N5O5 and a molecular weight of 487.60 g/mol. Its IUPAC name is (3S)-7-butan-2-yl-3-methyl-10-[(1S)-1-phenylethyl]-1,4,7,10,14-pentazacycloheptadecane-2,5,8,11,15-pentone.

Molecular Properties

Compound Name(3S)-7-butan-2-yl-3-methyl-10-[(1S)-1-phenylethyl]-1,4,7,10,14-pentazacycloheptadecane-2,5,8,11,15-pentone
PubChem CID24939074
Molecular FormulaC25H37N5O5
Molecular Weight487.60 g/mol
Exact Mass487.28
IUPAC Name(3S)-7-butan-2-yl-3-methyl-10-[(1S)-1-phenylethyl]-1,4,7,10,14-pentazacycloheptadecane-2,5,8,11,15-pentone
SMILESCCC(C)N1CC(=O)N[C@@H](C)C(=O)NCCC(=O)NCCC(=O)N([C@@H](C)c2ccccc2)CC1=O
InChIInChI=1S/C25H37N5O5/c1-5-17(2)29-15-22(32)28-18(3)25(35)27-13-11-21(31)26-14-12-23(33)30(16-24(29)34)19(4)20-9-7-6-8-10-20/h6-10,17-19H,5,11-16H2,1-4H3,(H,26,31)(H,27,35)(H,28,32)/t17?,18-,19-/m0/s1
InChIKeyVYTMWPBCINNART-MNNMKWMVSA-N
XLogP0.73
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-7-butan-2-yl-3-methyl-10-[(1S)-1-phenylethyl]-1,4,7,10,14-pentazacycloheptadecane-2,5,8,11,15-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-butan-2-yl-3-methyl-10-[(1S)-1-phenylethyl]-1,4,7,10,14-pentazacycloheptadecane-2,5,8,11,15-pentone?
The IUPAC name of (3S)-7-butan-2-yl-3-methyl-10-[(1S)-1-phenylethyl]-1,4,7,10,14-pentazacycloheptadecane-2,5,8,11,15-pentone (CID 24939074) is (3S)-7-butan-2-yl-3-methyl-10-[(1S)-1-phenylethyl]-1,4,7,10,14-pentazacycloheptadecane-2,5,8,11,15-pentone.
What is the SMILES notation for (3S)-7-butan-2-yl-3-methyl-10-[(1S)-1-phenylethyl]-1,4,7,10,14-pentazacycloheptadecane-2,5,8,11,15-pentone?
The canonical SMILES for (3S)-7-butan-2-yl-3-methyl-10-[(1S)-1-phenylethyl]-1,4,7,10,14-pentazacycloheptadecane-2,5,8,11,15-pentone is CCC(C)N1CC(=O)N[C@@H](C)C(=O)NCCC(=O)NCCC(=O)N([C@@H](C)c2ccccc2)CC1=O.
What is the InChIKey of (3S)-7-butan-2-yl-3-methyl-10-[(1S)-1-phenylethyl]-1,4,7,10,14-pentazacycloheptadecane-2,5,8,11,15-pentone?
The InChIKey is VYTMWPBCINNART-MNNMKWMVSA-N. The full InChI is InChI=1S/C25H37N5O5/c1-5-17(2)29-15-22(32)28-18(3)25(35)27-13-11-21(31)26-14-12-23(33)30(16-24(29)34)19(4)20-9-7-6-8-10-20/h6-10,17-19H,5,11-16H2,1-4H3,(H,26,31)(H,27,35)(H,28,32)/t17?,18-,19-/m0/s1.
What are the key properties of (3S)-7-butan-2-yl-3-methyl-10-[(1S)-1-phenylethyl]-1,4,7,10,14-pentazacycloheptadecane-2,5,8,11,15-pentone?
(3S)-7-butan-2-yl-3-methyl-10-[(1S)-1-phenylethyl]-1,4,7,10,14-pentazacycloheptadecane-2,5,8,11,15-pentone has a molecular weight of 487.60 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-butan-2-yl-3-methyl-10-[(1S)-1-phenylethyl]-1,4,7,10,14-pentazacycloheptadecane-2,5,8,11,15-pentone is sourced from PubChem (CID 24939074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).