butan-2-yl N-butan-2-yloxycarbonyl-N-(16-cyclohexyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl)carbamate

C38H38N2O6 — CID 15476518

IUPACbutan-2-yl N-butan-2-yloxycarbonyl-N-(16-cyclohexyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl)carbamate
SMILESCCC(C)OC(=O)N(C(=O)OC(C)CC)c1ccc2c3ccc4c5c(ccc(c6cccc1c62)c53)C(=O)N(C1CCCCC1)C4=O
InChIInChI=1S/C38H38N2O6/c1-5-21(3)45-37(43)40(38(44)46-22(4)6-2)31-20-19-25-27-16-18-30-34-29(35(41)39(36(30)42)23-11-8-7-9-12-23)17-15-26(33(27)34)24-13-10-14-28(31)32(24)25/h10,13-23H,5-9,11-12H2,1-4H3
InChIKeyVSKOMBLKTVHYOB-UHFFFAOYSA-N
MW618.73 g/mol
LogP9.34
Rot. Bonds6

About butan-2-yl N-butan-2-yloxycarbonyl-N-(16-cyclohexyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl)carbamate

butan-2-yl N-butan-2-yloxycarbonyl-N-(16-cyclohexyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl)carbamate (PubChem CID 15476518) has the molecular formula C38H38N2O6 and a molecular weight of 618.73 g/mol. Its IUPAC name is butan-2-yl N-butan-2-yloxycarbonyl-N-(16-cyclohexyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl)carbamate.

Molecular Properties

Compound Namebutan-2-yl N-butan-2-yloxycarbonyl-N-(16-cyclohexyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl)carbamate
PubChem CID15476518
Molecular FormulaC38H38N2O6
Molecular Weight618.73 g/mol
Exact Mass618.27
IUPAC Namebutan-2-yl N-butan-2-yloxycarbonyl-N-(16-cyclohexyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl)carbamate
SMILESCCC(C)OC(=O)N(C(=O)OC(C)CC)c1ccc2c3ccc4c5c(ccc(c6cccc1c62)c53)C(=O)N(C1CCCCC1)C4=O
InChIInChI=1S/C38H38N2O6/c1-5-21(3)45-37(43)40(38(44)46-22(4)6-2)31-20-19-25-27-16-18-30-34-29(35(41)39(36(30)42)23-11-8-7-9-12-23)17-15-26(33(27)34)24-13-10-14-28(31)32(24)25/h10,13-23H,5-9,11-12H2,1-4H3
InChIKeyVSKOMBLKTVHYOB-UHFFFAOYSA-N
XLogP9.34
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze butan-2-yl N-butan-2-yloxycarbonyl-N-(16-cyclohexyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl N-butan-2-yloxycarbonyl-N-(16-cyclohexyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl)carbamate?
The IUPAC name of butan-2-yl N-butan-2-yloxycarbonyl-N-(16-cyclohexyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl)carbamate (CID 15476518) is butan-2-yl N-butan-2-yloxycarbonyl-N-(16-cyclohexyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl)carbamate.
What is the SMILES notation for butan-2-yl N-butan-2-yloxycarbonyl-N-(16-cyclohexyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl)carbamate?
The canonical SMILES for butan-2-yl N-butan-2-yloxycarbonyl-N-(16-cyclohexyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl)carbamate is CCC(C)OC(=O)N(C(=O)OC(C)CC)c1ccc2c3ccc4c5c(ccc(c6cccc1c62)c53)C(=O)N(C1CCCCC1)C4=O.
What is the InChIKey of butan-2-yl N-butan-2-yloxycarbonyl-N-(16-cyclohexyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl)carbamate?
The InChIKey is VSKOMBLKTVHYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O6/c1-5-21(3)45-37(43)40(38(44)46-22(4)6-2)31-20-19-25-27-16-18-30-34-29(35(41)39(36(30)42)23-11-8-7-9-12-23)17-15-26(33(27)34)24-13-10-14-28(31)32(24)25/h10,13-23H,5-9,11-12H2,1-4H3.
What are the key properties of butan-2-yl N-butan-2-yloxycarbonyl-N-(16-cyclohexyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl)carbamate?
butan-2-yl N-butan-2-yloxycarbonyl-N-(16-cyclohexyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl)carbamate has a molecular weight of 618.73 g/mol, XLogP of 9.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl N-butan-2-yloxycarbonyl-N-(16-cyclohexyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl)carbamate is sourced from PubChem (CID 15476518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).