(3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

C30H51N5O7 — CID 156580995

IUPAC(3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILESCC(C)C[C@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]2[C@@H](C)CCN2C1=O
InChIInChI=1S/C30H51N5O7/c1-16(2)15-21-28(39)35-14-12-19(7)25(35)27(38)32-23(17(3)4)29(40)34(10)24(18(5)6)30(41)33(9)20(8)26(37)31-13-11-22(36)42-21/h16-21,23-25H,11-15H2,1-10H3,(H,31,37)(H,32,38)/t19-,20-,21+,23-,24-,25-/m0/s1
InChIKeyIOKZTLBVORUYDO-RGJWXQDMSA-N
MW593.77 g/mol
LogP1.17
Rot. Bonds4

About (3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

(3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (PubChem CID 156580995) has the molecular formula C30H51N5O7 and a molecular weight of 593.77 g/mol. Its IUPAC name is (3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone.

Molecular Properties

Compound Name(3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
PubChem CID156580995
Molecular FormulaC30H51N5O7
Molecular Weight593.77 g/mol
Exact Mass593.38
IUPAC Name(3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILESCC(C)C[C@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]2[C@@H](C)CCN2C1=O
InChIInChI=1S/C30H51N5O7/c1-16(2)15-21-28(39)35-14-12-19(7)25(35)27(38)32-23(17(3)4)29(40)34(10)24(18(5)6)30(41)33(9)20(8)26(37)31-13-11-22(36)42-21/h16-21,23-25H,11-15H2,1-10H3,(H,31,37)(H,32,38)/t19-,20-,21+,23-,24-,25-/m0/s1
InChIKeyIOKZTLBVORUYDO-RGJWXQDMSA-N
XLogP1.17
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.77
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
The IUPAC name of (3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (CID 156580995) is (3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone.
What is the SMILES notation for (3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
The canonical SMILES for (3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone is CC(C)C[C@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]2[C@@H](C)CCN2C1=O.
What is the InChIKey of (3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
The InChIKey is IOKZTLBVORUYDO-RGJWXQDMSA-N. The full InChI is InChI=1S/C30H51N5O7/c1-16(2)15-21-28(39)35-14-12-19(7)25(35)27(38)32-23(17(3)4)29(40)34(10)24(18(5)6)30(41)33(9)20(8)26(37)31-13-11-22(36)42-21/h16-21,23-25H,11-15H2,1-10H3,(H,31,37)(H,32,38)/t19-,20-,21+,23-,24-,25-/m0/s1.
What are the key properties of (3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
(3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone has a molecular weight of 593.77 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone is sourced from PubChem (CID 156580995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).