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

C45H69ClN8O14 — CID 5478947

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

(2S,3R)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-N-[(2S,5S,8S,11R,12S,15S,18R,21S)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-hydroxybutanamide (PubChem CID 5478947) has the molecular formula C45H69ClN8O14 and a molecular weight of 981.54 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-N-[(2S,5S,8S,11R,12S,15S,18R,21S)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-N-[(2S,5S,8S,11R,12S,15S,18R,21S)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-hydroxybutanamide
• PubChem CID: 5478947
• Molecular Formula: C45H69ClN8O14
• Molecular Weight: 981.54 g/mol
• Exact Mass: 980.46
• IUPAC Name: (2S,3R)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-N-[(2S,5S,8S,11R,12S,15S,18R,21S)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-hydroxybutanamide
• SMILES: CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]2CC[C@H](O)N(C2=O)[C@@H]([C@H](C)O)C(=O)N(C)[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)[C@@H](C)O
• InChI: InChI=1S/C45H69ClN8O14/c1-11-12-32(58)47-22(6)38(60)51-35(23(7)55)41(63)52-36-25(9)68-45(67)34(21(4)5)50-40(62)30(19-26-13-15-31(57)27(46)18-26)53(10)44(66)37(24(8)56)54-33(59)16-14-28(43(54)65)48-39(61)29(17-20(2)3)49-42(36)64/h13,15,18,20-25,28-30,33-37,55-57,59H,11-12,14,16-17,19H2,1-10H3,(H,47,58)(H,48,61)(H,49,64)(H,50,62)(H,51,60)(H,52,63)/t22-,23+,24-,25+,28+,29-,30-,33-,34-,35-,36-,37-/m0/s1
• InChIKey: IZUSQHCHSMJXLV-DEQHBZRISA-N
• XLogP: -1.14
• TPSA: 322.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.54
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-N-[(2S,5S,8S,11R,12S,15S,18R,21S)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-hydroxybutanamide (CID 5478947) is (2S,3R)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-N-[(2S,5S,8S,11R,12S,15S,18R,21S)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-hydroxybutanamide.

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

The canonical SMILES for (2S,3R)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-N-[(2S,5S,8S,11R,12S,15S,18R,21S)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-hydroxybutanamide is CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]2CC[C@H](O)N(C2=O)[C@@H]([C@H](C)O)C(=O)N(C)[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)[C@@H](C)O.

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

The InChIKey is IZUSQHCHSMJXLV-DEQHBZRISA-N. The full InChI is InChI=1S/C45H69ClN8O14/c1-11-12-32(58)47-22(6)38(60)51-35(23(7)55)41(63)52-36-25(9)68-45(67)34(21(4)5)50-40(62)30(19-26-13-15-31(57)27(46)18-26)53(10)44(66)37(24(8)56)54-33(59)16-14-28(43(54)65)48-39(61)29(17-20(2)3)49-42(36)64/h13,15,18,20-25,28-30,33-37,55-57,59H,11-12,14,16-17,19H2,1-10H3,(H,47,58)(H,48,61)(H,49,64)(H,50,62)(H,51,60)(H,52,63)/t22-,23+,24-,25+,28+,29-,30-,33-,34-,35-,36-,37-/m0/s1.

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

(2S,3R)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-N-[(2S,5S,8S,11R,12S,15S,18R,21S)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-hydroxybutanamide has a molecular weight of 981.54 g/mol, XLogP of -1.14, 14 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-N-[(2S,5S,8S,11R,12S,15S,18R,21S)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-hydroxybutanamide is sourced from PubChem (CID 5478947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).