(2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide

C50H68ClN9O15 — CID 162918226

About (2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide

(2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide (PubChem CID 162918226) has the molecular formula C50H68ClN9O15 and a molecular weight of 1070.59 g/mol. Its IUPAC name is (2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide
• PubChem CID: 162918226
• Molecular Formula: C50H68ClN9O15
• Molecular Weight: 1070.59 g/mol
• Exact Mass: 1069.45
• IUPAC Name: (2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)C(Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H]([C@@H](C)O)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C=O)[C@@H](C)OC1=O
• InChI: InChI=1S/C50H68ClN9O15/c1-6-25(2)40-50(74)75-27(4)41(57-44(68)33(16-19-38(52)65)53-45(69)35-8-7-21-59(35)24-61)47(71)54-32(15-11-28-9-13-30(63)14-10-28)43(67)55-34-17-20-39(66)60(48(34)72)42(26(3)62)49(73)58(5)36(46(70)56-40)23-29-12-18-37(64)31(51)22-29/h9-10,12-14,18,22,24-27,32-36,39-42,62-64,66H,6-8,11,15-17,19-21,23H2,1-5H3,(H2,52,65)(H,53,69)(H,54,71)(H,55,67)(H,56,70)(H,57,68)/t25-,26+,27+,32-,33-,34-,35-,36?,39+,40-,41-,42-/m0/s1
• InChIKey: BHWMXGSIUOZDBI-JWKRVMLZSA-N
• XLogP: -1.25
• TPSA: 356.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.59
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide (CID 162918226) is (2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide is CC[C@H](C)[C@@H]1NC(=O)C(Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H]([C@@H](C)O)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C=O)[C@@H](C)OC1=O.

What is the InChIKey of (2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide?

The InChIKey is BHWMXGSIUOZDBI-JWKRVMLZSA-N. The full InChI is InChI=1S/C50H68ClN9O15/c1-6-25(2)40-50(74)75-27(4)41(57-44(68)33(16-19-38(52)65)53-45(69)35-8-7-21-59(35)24-61)47(71)54-32(15-11-28-9-13-30(63)14-10-28)43(67)55-34-17-20-39(66)60(48(34)72)42(26(3)62)49(73)58(5)36(46(70)56-40)23-29-12-18-37(64)31(51)22-29/h9-10,12-14,18,22,24-27,32-36,39-42,62-64,66H,6-8,11,15-17,19-21,23H2,1-5H3,(H2,52,65)(H,53,69)(H,54,71)(H,55,67)(H,56,70)(H,57,68)/t25-,26+,27+,32-,33-,34-,35-,36?,39+,40-,41-,42-/m0/s1.

What are the key properties of (2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide?

(2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide has a molecular weight of 1070.59 g/mol, XLogP of -1.25, 16 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide is sourced from PubChem (CID 162918226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).