(3S,6R,9S,12R,15S)-6-[(2R)-butan-2-yl]-13-methyl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone

C29H51N5O5 — CID 56669875

IUPAC(3S,6R,9S,12R,15S)-6-[(2R)-butan-2-yl]-13-methyl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
SMILESCC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C29H51N5O5/c1-10-19(8)24-27(37)30-20(14-16(2)3)28(38)34-13-11-12-21(34)29(39)33(9)22(15-17(4)5)25(35)31-23(18(6)7)26(36)32-24/h16-24H,10-15H2,1-9H3,(H,30,37)(H,31,35)(H,32,36)/t19-,20+,21+,22-,23+,24-/m1/s1
InChIKeyPDMAJMLAXSQNFQ-ZIKOEFHUSA-N
MW549.76 g/mol
LogP2.07
Rot. Bonds7

About (3S,6R,9S,12R,15S)-6-[(2R)-butan-2-yl]-13-methyl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone

(3S,6R,9S,12R,15S)-6-[(2R)-butan-2-yl]-13-methyl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone (PubChem CID 56669875) has the molecular formula C29H51N5O5 and a molecular weight of 549.76 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S)-6-[(2R)-butan-2-yl]-13-methyl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6R,9S,12R,15S)-6-[(2R)-butan-2-yl]-13-methyl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
PubChem CID56669875
Molecular FormulaC29H51N5O5
Molecular Weight549.76 g/mol
Exact Mass549.39
IUPAC Name(3S,6R,9S,12R,15S)-6-[(2R)-butan-2-yl]-13-methyl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
SMILESCC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C29H51N5O5/c1-10-19(8)24-27(37)30-20(14-16(2)3)28(38)34-13-11-12-21(34)29(39)33(9)22(15-17(4)5)25(35)31-23(18(6)7)26(36)32-24/h16-24H,10-15H2,1-9H3,(H,30,37)(H,31,35)(H,32,36)/t19-,20+,21+,22-,23+,24-/m1/s1
InChIKeyPDMAJMLAXSQNFQ-ZIKOEFHUSA-N
XLogP2.07
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.76
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,6R,9S,12R,15S)-6-[(2R)-butan-2-yl]-13-methyl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S)-6-[(2R)-butan-2-yl]-13-methyl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6R,9S,12R,15S)-6-[(2R)-butan-2-yl]-13-methyl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone (CID 56669875) is (3S,6R,9S,12R,15S)-6-[(2R)-butan-2-yl]-13-methyl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3S,6R,9S,12R,15S)-6-[(2R)-butan-2-yl]-13-methyl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6R,9S,12R,15S)-6-[(2R)-butan-2-yl]-13-methyl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone is CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (3S,6R,9S,12R,15S)-6-[(2R)-butan-2-yl]-13-methyl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?
The InChIKey is PDMAJMLAXSQNFQ-ZIKOEFHUSA-N. The full InChI is InChI=1S/C29H51N5O5/c1-10-19(8)24-27(37)30-20(14-16(2)3)28(38)34-13-11-12-21(34)29(39)33(9)22(15-17(4)5)25(35)31-23(18(6)7)26(36)32-24/h16-24H,10-15H2,1-9H3,(H,30,37)(H,31,35)(H,32,36)/t19-,20+,21+,22-,23+,24-/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S)-6-[(2R)-butan-2-yl]-13-methyl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?
(3S,6R,9S,12R,15S)-6-[(2R)-butan-2-yl]-13-methyl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone has a molecular weight of 549.76 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S)-6-[(2R)-butan-2-yl]-13-methyl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 56669875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).