(2S)-2-[[(2S)-2-[[(2S)-2,3-dihydroxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(5S,8S,11R,18S,21R)-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-[(2S)-pentan-2-yl]-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide

C51H81N9O16 — CID 177489930

About (2S)-2-[[(2S)-2-[[(2S)-2,3-dihydroxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(5S,8S,11R,18S,21R)-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-[(2S)-pentan-2-yl]-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide

(2S)-2-[[(2S)-2-[[(2S)-2,3-dihydroxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(5S,8S,11R,18S,21R)-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-[(2S)-pentan-2-yl]-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide (PubChem CID 177489930) has the molecular formula C51H81N9O16 and a molecular weight of 1076.26 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2,3-dihydroxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(5S,8S,11R,18S,21R)-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-[(2S)-pentan-2-yl]-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2,3-dihydroxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(5S,8S,11R,18S,21R)-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-[(2S)-pentan-2-yl]-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
• PubChem CID: 177489930
• Molecular Formula: C51H81N9O16
• Molecular Weight: 1076.26 g/mol
• Exact Mass: 1075.58
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2,3-dihydroxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(5S,8S,11R,18S,21R)-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-[(2S)-pentan-2-yl]-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
• SMILES: CCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)C([C@H](C)O)N2C(=O)[C@H](CC[C@H]2O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)CO)[C@@H](C)OC1=O
• InChI: InChI=1S/C51H81N9O16/c1-11-12-27(6)40-51(74)76-29(8)41(58-43(66)32(17-19-38(52)64)53-44(67)34(21-25(2)3)55-47(70)37(63)24-61)48(71)56-35(22-26(4)5)45(68)54-33-18-20-39(65)60(49(33)72)42(28(7)62)50(73)59(9)36(46(69)57-40)23-30-13-15-31(75-10)16-14-30/h13-16,25-29,32-37,39-42,61-63,65H,11-12,17-24H2,1-10H3,(H2,52,64)(H,53,67)(H,54,68)(H,55,70)(H,56,71)(H,57,69)(H,58,66)/t27-,28-,29+,32-,33-,34-,35?,36-,37-,39+,40-,41?,42?/m0/s1
• InChIKey: RJZIWWCBDPRIDV-DSIOEHLQSA-N
• XLogP: -2.24
• TPSA: 374.76 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.26
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2,3-dihydroxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(5S,8S,11R,18S,21R)-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-[(2S)-pentan-2-yl]-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide (CID 177489930) is (2S)-2-[[(2S)-2-[[(2S)-2,3-dihydroxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(5S,8S,11R,18S,21R)-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-[(2S)-pentan-2-yl]-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2,3-dihydroxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(5S,8S,11R,18S,21R)-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-[(2S)-pentan-2-yl]-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide is CCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)C([C@H](C)O)N2C(=O)[C@H](CC[C@H]2O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)CO)[C@@H](C)OC1=O.

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

The InChIKey is RJZIWWCBDPRIDV-DSIOEHLQSA-N. The full InChI is InChI=1S/C51H81N9O16/c1-11-12-27(6)40-51(74)76-29(8)41(58-43(66)32(17-19-38(52)64)53-44(67)34(21-25(2)3)55-47(70)37(63)24-61)48(71)56-35(22-26(4)5)45(68)54-33-18-20-39(65)60(49(33)72)42(28(7)62)50(73)59(9)36(46(69)57-40)23-30-13-15-31(75-10)16-14-30/h13-16,25-29,32-37,39-42,61-63,65H,11-12,17-24H2,1-10H3,(H2,52,64)(H,53,67)(H,54,68)(H,55,70)(H,56,71)(H,57,69)(H,58,66)/t27-,28-,29+,32-,33-,34-,35?,36-,37-,39+,40-,41?,42?/m0/s1.

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

(2S)-2-[[(2S)-2-[[(2S)-2,3-dihydroxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(5S,8S,11R,18S,21R)-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-[(2S)-pentan-2-yl]-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide has a molecular weight of 1076.26 g/mol, XLogP of -2.24, 21 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2,3-dihydroxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(5S,8S,11R,18S,21R)-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-[(2S)-pentan-2-yl]-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide is sourced from PubChem (CID 177489930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).