(3S,6S,9S,12S,15S)-12-benzyl-1,4-dimethyl-6,15-bis(2-methylpropyl)-3,9-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

C33H53N5O5 — CID 25017523

About (3S,6S,9S,12S,15S)-12-benzyl-1,4-dimethyl-6,15-bis(2-methylpropyl)-3,9-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

(3S,6S,9S,12S,15S)-12-benzyl-1,4-dimethyl-6,15-bis(2-methylpropyl)-3,9-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 25017523) has the molecular formula C33H53N5O5 and a molecular weight of 599.82 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S)-12-benzyl-1,4-dimethyl-6,15-bis(2-methylpropyl)-3,9-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15S)-12-benzyl-1,4-dimethyl-6,15-bis(2-methylpropyl)-3,9-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
• PubChem CID: 25017523
• Molecular Formula: C33H53N5O5
• Molecular Weight: 599.82 g/mol
• Exact Mass: 599.40
• IUPAC Name: (3S,6S,9S,12S,15S)-12-benzyl-1,4-dimethyl-6,15-bis(2-methylpropyl)-3,9-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
• InChI: InChI=1S/C33H53N5O5/c1-19(2)16-25-32(42)38(10)28(22(7)8)33(43)37(9)26(17-20(3)4)30(40)34-24(18-23-14-12-11-13-15-23)29(39)36-27(21(5)6)31(41)35-25/h11-15,19-22,24-28H,16-18H2,1-10H3,(H,34,40)(H,35,41)(H,36,39)/t24-,25-,26-,27-,28-/m0/s1
• InChIKey: YJLJSRFSEUGWCE-XLIKFSOKSA-N
• XLogP: 2.76
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.82
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S)-12-benzyl-1,4-dimethyl-6,15-bis(2-methylpropyl)-3,9-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?

The IUPAC name of (3S,6S,9S,12S,15S)-12-benzyl-1,4-dimethyl-6,15-bis(2-methylpropyl)-3,9-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 25017523) is (3S,6S,9S,12S,15S)-12-benzyl-1,4-dimethyl-6,15-bis(2-methylpropyl)-3,9-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

What is the SMILES notation for (3S,6S,9S,12S,15S)-12-benzyl-1,4-dimethyl-6,15-bis(2-methylpropyl)-3,9-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?

The canonical SMILES for (3S,6S,9S,12S,15S)-12-benzyl-1,4-dimethyl-6,15-bis(2-methylpropyl)-3,9-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,15S)-12-benzyl-1,4-dimethyl-6,15-bis(2-methylpropyl)-3,9-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?

The InChIKey is YJLJSRFSEUGWCE-XLIKFSOKSA-N. The full InChI is InChI=1S/C33H53N5O5/c1-19(2)16-25-32(42)38(10)28(22(7)8)33(43)37(9)26(17-20(3)4)30(40)34-24(18-23-14-12-11-13-15-23)29(39)36-27(21(5)6)31(41)35-25/h11-15,19-22,24-28H,16-18H2,1-10H3,(H,34,40)(H,35,41)(H,36,39)/t24-,25-,26-,27-,28-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15S)-12-benzyl-1,4-dimethyl-6,15-bis(2-methylpropyl)-3,9-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?

(3S,6S,9S,12S,15S)-12-benzyl-1,4-dimethyl-6,15-bis(2-methylpropyl)-3,9-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 599.82 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S)-12-benzyl-1,4-dimethyl-6,15-bis(2-methylpropyl)-3,9-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 25017523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).