(2S)-N-[(13S)-34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-hydroxy-3-methylbutanamide

C54H49N6O9P — CID 143830930

About (2S)-N-[(13S)-34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-hydroxy-3-methylbutanamide

(2S)-N-[(13S)-34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-hydroxy-3-methylbutanamide (PubChem CID 143830930) has the molecular formula C54H49N6O9P and a molecular weight of 956.99 g/mol. Its IUPAC name is (2S)-N-[(13S)-34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-hydroxy-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(13S)-34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-hydroxy-3-methylbutanamide
• PubChem CID: 143830930
• Molecular Formula: C54H49N6O9P
• Molecular Weight: 956.99 g/mol
• Exact Mass: 956.33
• IUPAC Name: (2S)-N-[(13S)-34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-hydroxy-3-methylbutanamide
• SMILES: CC(C)C(O)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2c(cn3P(=O)(OCc2ccccc2)OCc2ccccc2)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O
• InChI: InChI=1S/C54H49N6O9P/c1-29(2)44-52-58-46-48(69-52)54-37-19-11-18-35(45(37)59-53(54)68-41-22-21-33(23-38(41)54)24-39(49(62)57-44)56-50(63)47(61)30(3)4)34-17-12-20-40-43(34)36(42-25-55-51(46)67-42)26-60(40)70(64,65-27-31-13-7-5-8-14-31)66-28-32-15-9-6-10-16-32/h5-23,25-26,29-30,39,44,47,53,59,61H,24,27-28H2,1-4H3,(H,56,63)(H,57,62)
• InChIKey: JIASWPMTAUZTJM-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 192.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.99
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(13S)-34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-hydroxy-3-methylbutanamide?

The IUPAC name of (2S)-N-[(13S)-34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-hydroxy-3-methylbutanamide (CID 143830930) is (2S)-N-[(13S)-34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-hydroxy-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(13S)-34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-hydroxy-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(13S)-34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-hydroxy-3-methylbutanamide is CC(C)C(O)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2c(cn3P(=O)(OCc2ccccc2)OCc2ccccc2)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.

What is the InChIKey of (2S)-N-[(13S)-34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-hydroxy-3-methylbutanamide?

The InChIKey is JIASWPMTAUZTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49N6O9P/c1-29(2)44-52-58-46-48(69-52)54-37-19-11-18-35(45(37)59-53(54)68-41-22-21-33(23-38(41)54)24-39(49(62)57-44)56-50(63)47(61)30(3)4)34-17-12-20-40-43(34)36(42-25-55-51(46)67-42)26-60(40)70(64,65-27-31-13-7-5-8-14-31)66-28-32-15-9-6-10-16-32/h5-23,25-26,29-30,39,44,47,53,59,61H,24,27-28H2,1-4H3,(H,56,63)(H,57,62).

What are the key properties of (2S)-N-[(13S)-34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-hydroxy-3-methylbutanamide?

(2S)-N-[(13S)-34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-hydroxy-3-methylbutanamide has a molecular weight of 956.99 g/mol, XLogP of 9.67, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(13S)-34-bis(phenylmethoxy)phosphoryl-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 143830930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).