10,11-dimethyl-21-(2-methylpropyl)-24-propan-2-yl-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone

C30H51N9O6 — CID 86576275

IUPAC10,11-dimethyl-21-(2-methylpropyl)-24-propan-2-yl-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone
SMILESCC(C)CC1NC(=O)C2CCCNN2C(=O)C(C)N(C)C(=O)C2CCCNN2C(=O)C2CCCNN2C(=O)C(C(C)C)NC1=O
InChIInChI=1S/C30H51N9O6/c1-17(2)16-20-25(40)35-24(18(3)4)30(45)39-23(12-9-15-33-39)29(44)38-22(11-8-14-32-38)28(43)36(6)19(5)27(42)37-21(26(41)34-20)10-7-13-31-37/h17-24,31-33H,7-16H2,1-6H3,(H,34,41)(H,35,40)
InChIKeyNYDALYAIISZVCH-UHFFFAOYSA-N
MW633.80 g/mol
LogP-0.99
Rot. Bonds3

About 10,11-dimethyl-21-(2-methylpropyl)-24-propan-2-yl-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone

10,11-dimethyl-21-(2-methylpropyl)-24-propan-2-yl-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone (PubChem CID 86576275) has the molecular formula C30H51N9O6 and a molecular weight of 633.80 g/mol. Its IUPAC name is 10,11-dimethyl-21-(2-methylpropyl)-24-propan-2-yl-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone.

Molecular Properties

Compound Name10,11-dimethyl-21-(2-methylpropyl)-24-propan-2-yl-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone
PubChem CID86576275
Molecular FormulaC30H51N9O6
Molecular Weight633.80 g/mol
Exact Mass633.40
IUPAC Name10,11-dimethyl-21-(2-methylpropyl)-24-propan-2-yl-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone
SMILESCC(C)CC1NC(=O)C2CCCNN2C(=O)C(C)N(C)C(=O)C2CCCNN2C(=O)C2CCCNN2C(=O)C(C(C)C)NC1=O
InChIInChI=1S/C30H51N9O6/c1-17(2)16-20-25(40)35-24(18(3)4)30(45)39-23(12-9-15-33-39)29(44)38-22(11-8-14-32-38)28(43)36(6)19(5)27(42)37-21(26(41)34-20)10-7-13-31-37/h17-24,31-33H,7-16H2,1-6H3,(H,34,41)(H,35,40)
InChIKeyNYDALYAIISZVCH-UHFFFAOYSA-N
XLogP-0.99
TPSA175.53 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.80
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 10,11-dimethyl-21-(2-methylpropyl)-24-propan-2-yl-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone with MolForge

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Related Compounds

(1S,8R,11S,18R,21S,24R)-10,11-dimethyl-21-(2-methylpropyl)-24-(propan-2-yl)-3,4,10,13,14,20,23,26,27-nonaazatetracyclo(24.4.0.03,8.013,18)triacontane-2,9,12,19,22,25-hexaone
CID 76331743
(1S,8R,11S,18R,21S,24R)-10,11-dimethyl-21-(2-methylpropyl)-24-((S)-1-methylpropyl)-3,4,10,13,14,20,23,26,27-nonaazatetracyclo(24.4.0.03,8.013,18)triacontane-2,9,12,19,22,25-hexaone
CID 76335330
24-Butan-2-yl-10,11-dimethyl-21-(2-methylpropyl)-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone
CID 86576276
N-methyl-2-{3-[(4-methyl-1-piperazinyl)carbonyl]-1,4'-bipiperidin-1'-yl}-2-oxoethanamine dihydrochloride
CID 56861946
(3S)-2-[3-(3-methylbutanoylamino)propanoyl]-N-[(3S)-4-methyl-2-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-3-yl]diazinane-3-carboxamide
CID 12085740
N,N-bis(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-4-[[2-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-(propanoylamino)amino]-2-oxoethyl]amino]butanamide
CID 20085763
(2S)-2-[(3S)-3-methyl-4-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2-oxopiperazin-1-yl]propanamide
CID 71721625
(3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide
CID 126629468
(3S)-N,N-dimethyl-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxamide
CID 126630181
(2S)-2-[3-methyl-4-[(2S)-4-methyl-2-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2-oxopiperazin-1-yl]propanamide
CID 129190934
(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685318
(3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685320

Frequently Asked Questions

What is the IUPAC name of 10,11-dimethyl-21-(2-methylpropyl)-24-propan-2-yl-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone?
The IUPAC name of 10,11-dimethyl-21-(2-methylpropyl)-24-propan-2-yl-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone (CID 86576275) is 10,11-dimethyl-21-(2-methylpropyl)-24-propan-2-yl-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone.
What is the SMILES notation for 10,11-dimethyl-21-(2-methylpropyl)-24-propan-2-yl-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone?
The canonical SMILES for 10,11-dimethyl-21-(2-methylpropyl)-24-propan-2-yl-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone is CC(C)CC1NC(=O)C2CCCNN2C(=O)C(C)N(C)C(=O)C2CCCNN2C(=O)C2CCCNN2C(=O)C(C(C)C)NC1=O.
What is the InChIKey of 10,11-dimethyl-21-(2-methylpropyl)-24-propan-2-yl-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone?
The InChIKey is NYDALYAIISZVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N9O6/c1-17(2)16-20-25(40)35-24(18(3)4)30(45)39-23(12-9-15-33-39)29(44)38-22(11-8-14-32-38)28(43)36(6)19(5)27(42)37-21(26(41)34-20)10-7-13-31-37/h17-24,31-33H,7-16H2,1-6H3,(H,34,41)(H,35,40).
What are the key properties of 10,11-dimethyl-21-(2-methylpropyl)-24-propan-2-yl-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone?
10,11-dimethyl-21-(2-methylpropyl)-24-propan-2-yl-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone has a molecular weight of 633.80 g/mol, XLogP of -0.99, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-dimethyl-21-(2-methylpropyl)-24-propan-2-yl-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone is sourced from PubChem (CID 86576275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).