(3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,12,18-trimethyl-9,15-bis(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C27H48N6O6 — CID 11060698

IUPAC(3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,12,18-trimethyl-9,15-bis(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C27H48N6O6/c1-10-15(6)21-27(39)30-17(8)23(35)32-19(11-13(2)3)25(37)28-16(7)22(34)31-20(12-14(4)5)26(38)29-18(9)24(36)33-21/h13-21H,10-12H2,1-9H3,(H,28,37)(H,29,38)(H,30,39)(H,31,34)(H,32,35)(H,33,36)/t15-,16-,17-,18-,19-,20-,21-/m0/s1
InChIKeySXVHYPUSAGNSMU-BPSSIEEOSA-N
MW552.72 g/mol
LogP0.11
Rot. Bonds6

About (3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,12,18-trimethyl-9,15-bis(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

(3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,12,18-trimethyl-9,15-bis(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 11060698) has the molecular formula C27H48N6O6 and a molecular weight of 552.72 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,12,18-trimethyl-9,15-bis(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,12,18-trimethyl-9,15-bis(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID11060698
Molecular FormulaC27H48N6O6
Molecular Weight552.72 g/mol
Exact Mass552.36
IUPAC Name(3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,12,18-trimethyl-9,15-bis(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C27H48N6O6/c1-10-15(6)21-27(39)30-17(8)23(35)32-19(11-13(2)3)25(37)28-16(7)22(34)31-20(12-14(4)5)26(38)29-18(9)24(36)33-21/h13-21H,10-12H2,1-9H3,(H,28,37)(H,29,38)(H,30,39)(H,31,34)(H,32,35)(H,33,36)/t15-,16-,17-,18-,19-,20-,21-/m0/s1
InChIKeySXVHYPUSAGNSMU-BPSSIEEOSA-N
XLogP0.11
TPSA174.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 50.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,12,18-trimethyl-9,15-bis(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,12,18-trimethyl-9,15-bis(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of (3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,12,18-trimethyl-9,15-bis(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 11060698) is (3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,12,18-trimethyl-9,15-bis(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,12,18-trimethyl-9,15-bis(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,12,18-trimethyl-9,15-bis(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,12,18-trimethyl-9,15-bis(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is SXVHYPUSAGNSMU-BPSSIEEOSA-N. The full InChI is InChI=1S/C27H48N6O6/c1-10-15(6)21-27(39)30-17(8)23(35)32-19(11-13(2)3)25(37)28-16(7)22(34)31-20(12-14(4)5)26(38)29-18(9)24(36)33-21/h13-21H,10-12H2,1-9H3,(H,28,37)(H,29,38)(H,30,39)(H,31,34)(H,32,35)(H,33,36)/t15-,16-,17-,18-,19-,20-,21-/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,12,18-trimethyl-9,15-bis(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
(3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,12,18-trimethyl-9,15-bis(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 552.72 g/mol, XLogP of 0.11, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,12,18-trimethyl-9,15-bis(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 11060698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).