bis((2S)-2-hydroxy-N-[17-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-phenylacetamide);bis(propan-2-ol)

C118H140N4O18 — CID 139204135

About bis((2S)-2-hydroxy-N-[17-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-phenylacetamide);bis(propan-2-ol)

bis((2S)-2-hydroxy-N-[17-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-phenylacetamide);bis(propan-2-ol) (PubChem CID 139204135) has the molecular formula C118H140N4O18 and a molecular weight of 1902.43 g/mol. Its IUPAC name is bis((2S)-2-hydroxy-N-[17-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-phenylacetamide);bis(propan-2-ol).

Molecular Properties

• Compound Name: bis((2S)-2-hydroxy-N-[17-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-phenylacetamide);bis(propan-2-ol)
• PubChem CID: 139204135
• Molecular Formula: C118H140N4O18
• Molecular Weight: 1902.43 g/mol
• Exact Mass: 1901.02
• IUPAC Name: bis((2S)-2-hydroxy-N-[17-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-phenylacetamide);bis(propan-2-ol)
• SMILES: CC(C)O.CC(C)O.CCCOc1c2cccc1Cc1cc(NC(=O)[C@@H](O)c3ccccc3)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(NC(=O)[C@@H](O)c3ccccc3)cc(c1OCCC)C2.CCCOc1c2cccc1Cc1cc(NC(=O)[C@@H](O)c3ccccc3)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(NC(=O)[C@@H](O)c3ccccc3)cc(c1OCCC)C2
• InChI: InChI=1S/2C56H62N2O8.2C3H8O/c2*1-5-25-63-51-39-21-15-22-40(51)30-44-34-48(58-56(62)50(60)38-19-13-10-14-20-38)36-46(54(44)66-28-8-4)32-42-24-16-23-41(52(42)64-26-6-2)31-45-35-47(33-43(29-39)53(45)65-27-7-3)57-55(61)49(59)37-17-11-9-12-18-37;2*1-3(2)4/h2*9-24,33-36,49-50,59-60H,5-8,25-32H2,1-4H3,(H,57,61)(H,58,62);2*3-4H,1-2H3/t2*49-,50-;;/m00../s1
• InChIKey: XXSFEZCGRGHTNO-VAMJTKEESA-N
• XLogP: 22.50
• TPSA: 311.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1902.43
LogP ≤ 5	22.50
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-hydroxy-N-[17-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-phenylacetamide);bis(propan-2-ol)?

The IUPAC name of bis((2S)-2-hydroxy-N-[17-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-phenylacetamide);bis(propan-2-ol) (CID 139204135) is bis((2S)-2-hydroxy-N-[17-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-phenylacetamide);bis(propan-2-ol).

What is the SMILES notation for bis((2S)-2-hydroxy-N-[17-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-phenylacetamide);bis(propan-2-ol)?

The canonical SMILES for bis((2S)-2-hydroxy-N-[17-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-phenylacetamide);bis(propan-2-ol) is CC(C)O.CC(C)O.CCCOc1c2cccc1Cc1cc(NC(=O)[C@@H](O)c3ccccc3)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(NC(=O)[C@@H](O)c3ccccc3)cc(c1OCCC)C2.CCCOc1c2cccc1Cc1cc(NC(=O)[C@@H](O)c3ccccc3)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(NC(=O)[C@@H](O)c3ccccc3)cc(c1OCCC)C2.

What is the InChIKey of bis((2S)-2-hydroxy-N-[17-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-phenylacetamide);bis(propan-2-ol)?

The InChIKey is XXSFEZCGRGHTNO-VAMJTKEESA-N. The full InChI is InChI=1S/2C56H62N2O8.2C3H8O/c2*1-5-25-63-51-39-21-15-22-40(51)30-44-34-48(58-56(62)50(60)38-19-13-10-14-20-38)36-46(54(44)66-28-8-4)32-42-24-16-23-41(52(42)64-26-6-2)31-45-35-47(33-43(29-39)53(45)65-27-7-3)57-55(61)49(59)37-17-11-9-12-18-37;2*1-3(2)4/h2*9-24,33-36,49-50,59-60H,5-8,25-32H2,1-4H3,(H,57,61)(H,58,62);2*3-4H,1-2H3/t2*49-,50-;;/m00../s1.

What are the key properties of bis((2S)-2-hydroxy-N-[17-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-phenylacetamide);bis(propan-2-ol)?

bis((2S)-2-hydroxy-N-[17-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-phenylacetamide);bis(propan-2-ol) has a molecular weight of 1902.43 g/mol, XLogP of 22.50, 36 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S)-2-hydroxy-N-[17-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-phenylacetamide);bis(propan-2-ol) is sourced from PubChem (CID 139204135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).