[(2R,3S)-4-[[(2S,5S,8S,11R,12S,15E,18S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]amino]-3-[[(2S)-2-(butanoylamino)propanoyl]amino]-4-oxobutan-2-yl] (2S)-2-(butanoylamino)propanoate

C55H77N9O15 — CID 102231215

About [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15E,18S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]amino]-3-[[(2S)-2-(butanoylamino)propanoyl]amino]-4-oxobutan-2-yl] (2S)-2-(butanoylamino)propanoate

[(2R,3S)-4-[[(2S,5S,8S,11R,12S,15E,18S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]amino]-3-[[(2S)-2-(butanoylamino)propanoyl]amino]-4-oxobutan-2-yl] (2S)-2-(butanoylamino)propanoate (PubChem CID 102231215) has the molecular formula C55H77N9O15 and a molecular weight of 1104.27 g/mol. Its IUPAC name is [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15E,18S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]amino]-3-[[(2S)-2-(butanoylamino)propanoyl]amino]-4-oxobutan-2-yl] (2S)-2-(butanoylamino)propanoate.

Molecular Properties

• Compound Name: [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15E,18S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]amino]-3-[[(2S)-2-(butanoylamino)propanoyl]amino]-4-oxobutan-2-yl] (2S)-2-(butanoylamino)propanoate
• PubChem CID: 102231215
• Molecular Formula: C55H77N9O15
• Molecular Weight: 1104.27 g/mol
• Exact Mass: 1103.55
• IUPAC Name: [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15E,18S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]amino]-3-[[(2S)-2-(butanoylamino)propanoyl]amino]-4-oxobutan-2-yl] (2S)-2-(butanoylamino)propanoate
• SMILES: C/C=C1/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CCC)[C@@H](C)OC(=O)[C@H](C)NC(=O)CCC)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CCC2O)NC1=O
• InChI: InChI=1S/C55H77N9O15/c1-11-17-41(66)56-30(6)47(69)61-46(32(8)78-54(76)31(7)57-42(67)18-12-2)51(73)62-45-33(9)79-55(77)44(29(4)5)60-49(71)39(27-35-21-23-36(65)24-22-35)63(10)53(75)40(28-34-19-15-14-16-20-34)64-43(68)26-25-38(52(64)74)59-48(70)37(13-3)58-50(45)72/h13-16,19-24,29-33,38-40,43-46,65,68H,11-12,17-18,25-28H2,1-10H3,(H,56,66)(H,57,67)(H,58,72)(H,59,70)(H,60,71)(H,61,69)(H,62,73)/b37-13+/t30-,31-,32+,33+,38-,39-,40-,43?,44-,45-,46-/m0/s1
• InChIKey: MQELHCGZLCYEHQ-KNGPJCMVSA-N
• XLogP: 0.42
• TPSA: 337.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.27
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15E,18S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]amino]-3-[[(2S)-2-(butanoylamino)propanoyl]amino]-4-oxobutan-2-yl] (2S)-2-(butanoylamino)propanoate?

The IUPAC name of [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15E,18S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]amino]-3-[[(2S)-2-(butanoylamino)propanoyl]amino]-4-oxobutan-2-yl] (2S)-2-(butanoylamino)propanoate (CID 102231215) is [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15E,18S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]amino]-3-[[(2S)-2-(butanoylamino)propanoyl]amino]-4-oxobutan-2-yl] (2S)-2-(butanoylamino)propanoate.

What is the SMILES notation for [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15E,18S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]amino]-3-[[(2S)-2-(butanoylamino)propanoyl]amino]-4-oxobutan-2-yl] (2S)-2-(butanoylamino)propanoate?

The canonical SMILES for [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15E,18S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]amino]-3-[[(2S)-2-(butanoylamino)propanoyl]amino]-4-oxobutan-2-yl] (2S)-2-(butanoylamino)propanoate is C/C=C1/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CCC)[C@@H](C)OC(=O)[C@H](C)NC(=O)CCC)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CCC2O)NC1=O.

What is the InChIKey of [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15E,18S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]amino]-3-[[(2S)-2-(butanoylamino)propanoyl]amino]-4-oxobutan-2-yl] (2S)-2-(butanoylamino)propanoate?

The InChIKey is MQELHCGZLCYEHQ-KNGPJCMVSA-N. The full InChI is InChI=1S/C55H77N9O15/c1-11-17-41(66)56-30(6)47(69)61-46(32(8)78-54(76)31(7)57-42(67)18-12-2)51(73)62-45-33(9)79-55(77)44(29(4)5)60-49(71)39(27-35-21-23-36(65)24-22-35)63(10)53(75)40(28-34-19-15-14-16-20-34)64-43(68)26-25-38(52(64)74)59-48(70)37(13-3)58-50(45)72/h13-16,19-24,29-33,38-40,43-46,65,68H,11-12,17-18,25-28H2,1-10H3,(H,56,66)(H,57,67)(H,58,72)(H,59,70)(H,60,71)(H,61,69)(H,62,73)/b37-13+/t30-,31-,32+,33+,38-,39-,40-,43?,44-,45-,46-/m0/s1.

What are the key properties of [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15E,18S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]amino]-3-[[(2S)-2-(butanoylamino)propanoyl]amino]-4-oxobutan-2-yl] (2S)-2-(butanoylamino)propanoate?

[(2R,3S)-4-[[(2S,5S,8S,11R,12S,15E,18S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]amino]-3-[[(2S)-2-(butanoylamino)propanoyl]amino]-4-oxobutan-2-yl] (2S)-2-(butanoylamino)propanoate has a molecular weight of 1104.27 g/mol, XLogP of 0.42, 18 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15E,18S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]amino]-3-[[(2S)-2-(butanoylamino)propanoyl]amino]-4-oxobutan-2-yl] (2S)-2-(butanoylamino)propanoate is sourced from PubChem (CID 102231215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).