(2S)-2-[[2-[[(2S)-2-[[(6S,8S,9R,10S)-13-cyclohexyl-12,15-dioxo-2,7,23-trioxa-11,14-diazatetracyclo[15.3.1.16,9.18,11]tricosa-1(20),17(21),18-triene-10-carbonyl]amino]butanoyl]amino]acetyl]amino]-2-phenylacetic acid

C39H49N5O10 — CID 177417132

About (2S)-2-[[2-[[(2S)-2-[[(6S,8S,9R,10S)-13-cyclohexyl-12,15-dioxo-2,7,23-trioxa-11,14-diazatetracyclo[15.3.1.16,9.18,11]tricosa-1(20),17(21),18-triene-10-carbonyl]amino]butanoyl]amino]acetyl]amino]-2-phenylacetic acid

(2S)-2-[[2-[[(2S)-2-[[(6S,8S,9R,10S)-13-cyclohexyl-12,15-dioxo-2,7,23-trioxa-11,14-diazatetracyclo[15.3.1.16,9.18,11]tricosa-1(20),17(21),18-triene-10-carbonyl]amino]butanoyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 177417132) has the molecular formula C39H49N5O10 and a molecular weight of 747.85 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(6S,8S,9R,10S)-13-cyclohexyl-12,15-dioxo-2,7,23-trioxa-11,14-diazatetracyclo[15.3.1.16,9.18,11]tricosa-1(20),17(21),18-triene-10-carbonyl]amino]butanoyl]amino]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(6S,8S,9R,10S)-13-cyclohexyl-12,15-dioxo-2,7,23-trioxa-11,14-diazatetracyclo[15.3.1.16,9.18,11]tricosa-1(20),17(21),18-triene-10-carbonyl]amino]butanoyl]amino]acetyl]amino]-2-phenylacetic acid
• PubChem CID: 177417132
• Molecular Formula: C39H49N5O10
• Molecular Weight: 747.85 g/mol
• Exact Mass: 747.35
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(6S,8S,9R,10S)-13-cyclohexyl-12,15-dioxo-2,7,23-trioxa-11,14-diazatetracyclo[15.3.1.16,9.18,11]tricosa-1(20),17(21),18-triene-10-carbonyl]amino]butanoyl]amino]acetyl]amino]-2-phenylacetic acid
• SMILES: CC[C@H](NC(=O)[C@@H]1[C@H]2O[C@H]3CCCOc4cccc(c4)CC(=O)NC(C4CCCCC4)C(=O)N1C[C@@H]2O3)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
• InChI: InChI=1S/C39H49N5O10/c1-2-27(36(47)40-21-30(46)43-33(39(50)51)25-14-7-4-8-15-25)41-37(48)34-35-28-22-44(34)38(49)32(24-12-5-3-6-13-24)42-29(45)20-23-11-9-16-26(19-23)52-18-10-17-31(53-28)54-35/h4,7-9,11,14-16,19,24,27-28,31-35H,2-3,5-6,10,12-13,17-18,20-22H2,1H3,(H,40,47)(H,41,48)(H,42,45)(H,43,46)(H,50,51)/t27-,28-,31-,32?,33-,34-,35-/m0/s1
• InChIKey: GMYWRARPYLQWKQ-QBVDOEMKSA-N
• XLogP: 1.74
• TPSA: 201.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.85
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(6S,8S,9R,10S)-13-cyclohexyl-12,15-dioxo-2,7,23-trioxa-11,14-diazatetracyclo[15.3.1.16,9.18,11]tricosa-1(20),17(21),18-triene-10-carbonyl]amino]butanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(6S,8S,9R,10S)-13-cyclohexyl-12,15-dioxo-2,7,23-trioxa-11,14-diazatetracyclo[15.3.1.16,9.18,11]tricosa-1(20),17(21),18-triene-10-carbonyl]amino]butanoyl]amino]acetyl]amino]-2-phenylacetic acid (CID 177417132) is (2S)-2-[[2-[[(2S)-2-[[(6S,8S,9R,10S)-13-cyclohexyl-12,15-dioxo-2,7,23-trioxa-11,14-diazatetracyclo[15.3.1.16,9.18,11]tricosa-1(20),17(21),18-triene-10-carbonyl]amino]butanoyl]amino]acetyl]amino]-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(6S,8S,9R,10S)-13-cyclohexyl-12,15-dioxo-2,7,23-trioxa-11,14-diazatetracyclo[15.3.1.16,9.18,11]tricosa-1(20),17(21),18-triene-10-carbonyl]amino]butanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(6S,8S,9R,10S)-13-cyclohexyl-12,15-dioxo-2,7,23-trioxa-11,14-diazatetracyclo[15.3.1.16,9.18,11]tricosa-1(20),17(21),18-triene-10-carbonyl]amino]butanoyl]amino]acetyl]amino]-2-phenylacetic acid is CC[C@H](NC(=O)[C@@H]1[C@H]2O[C@H]3CCCOc4cccc(c4)CC(=O)NC(C4CCCCC4)C(=O)N1C[C@@H]2O3)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(6S,8S,9R,10S)-13-cyclohexyl-12,15-dioxo-2,7,23-trioxa-11,14-diazatetracyclo[15.3.1.16,9.18,11]tricosa-1(20),17(21),18-triene-10-carbonyl]amino]butanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The InChIKey is GMYWRARPYLQWKQ-QBVDOEMKSA-N. The full InChI is InChI=1S/C39H49N5O10/c1-2-27(36(47)40-21-30(46)43-33(39(50)51)25-14-7-4-8-15-25)41-37(48)34-35-28-22-44(34)38(49)32(24-12-5-3-6-13-24)42-29(45)20-23-11-9-16-26(19-23)52-18-10-17-31(53-28)54-35/h4,7-9,11,14-16,19,24,27-28,31-35H,2-3,5-6,10,12-13,17-18,20-22H2,1H3,(H,40,47)(H,41,48)(H,42,45)(H,43,46)(H,50,51)/t27-,28-,31-,32?,33-,34-,35-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(6S,8S,9R,10S)-13-cyclohexyl-12,15-dioxo-2,7,23-trioxa-11,14-diazatetracyclo[15.3.1.16,9.18,11]tricosa-1(20),17(21),18-triene-10-carbonyl]amino]butanoyl]amino]acetyl]amino]-2-phenylacetic acid?

(2S)-2-[[2-[[(2S)-2-[[(6S,8S,9R,10S)-13-cyclohexyl-12,15-dioxo-2,7,23-trioxa-11,14-diazatetracyclo[15.3.1.16,9.18,11]tricosa-1(20),17(21),18-triene-10-carbonyl]amino]butanoyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 747.85 g/mol, XLogP of 1.74, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(6S,8S,9R,10S)-13-cyclohexyl-12,15-dioxo-2,7,23-trioxa-11,14-diazatetracyclo[15.3.1.16,9.18,11]tricosa-1(20),17(21),18-triene-10-carbonyl]amino]butanoyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 177417132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).