(2R)-N-[(3S,6S,10S,11S,14R,15S,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-2-[[2-[[2-[7-(dimethylamino)-2-methylidenechromen-4-yl]acetyl]amino]acetyl]-methylamino]-4-methylpentanamide

C62H90N8O14 — CID 59343065

About (2R)-N-[(3S,6S,10S,11S,14R,15S,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-2-[[2-[[2-[7-(dimethylamino)-2-methylidenechromen-4-yl]acetyl]amino]acetyl]-methylamino]-4-methylpentanamide

(2R)-N-[(3S,6S,10S,11S,14R,15S,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-2-[[2-[[2-[7-(dimethylamino)-2-methylidenechromen-4-yl]acetyl]amino]acetyl]-methylamino]-4-methylpentanamide (PubChem CID 59343065) has the molecular formula C62H90N8O14 and a molecular weight of 1171.44 g/mol. Its IUPAC name is (2R)-N-[(3S,6S,10S,11S,14R,15S,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-2-[[2-[[2-[7-(dimethylamino)-2-methylidenechromen-4-yl]acetyl]amino]acetyl]-methylamino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(3S,6S,10S,11S,14R,15S,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-2-[[2-[[2-[7-(dimethylamino)-2-methylidenechromen-4-yl]acetyl]amino]acetyl]-methylamino]-4-methylpentanamide
• PubChem CID: 59343065
• Molecular Formula: C62H90N8O14
• Molecular Weight: 1171.44 g/mol
• Exact Mass: 1170.66
• IUPAC Name: (2R)-N-[(3S,6S,10S,11S,14R,15S,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-2-[[2-[[2-[7-(dimethylamino)-2-methylidenechromen-4-yl]acetyl]amino]acetyl]-methylamino]-4-methylpentanamide
• SMILES: C=C1C=C(CC(=O)NCC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H]2C(=O)N[C@@H]([C@@H](C)CC)[C@@H](O)CC(=O)O[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](Cc3ccc(OC)cc3)C(=O)O[C@H]2C)c2ccc(N(C)C)cc2O1
• InChI: InChI=1S/C62H90N8O14/c1-16-37(8)54-49(71)32-53(74)84-56(36(6)7)59(77)64-45(26-34(2)3)60(78)70-25-17-18-46(70)61(79)69(14)48(29-40-19-22-43(81-15)23-20-40)62(80)83-39(10)55(58(76)65-54)66-57(75)47(27-35(4)5)68(13)52(73)33-63-51(72)30-41-28-38(9)82-50-31-42(67(11)12)21-24-44(41)50/h19-24,28,31,34-37,39,45-49,54-56,71H,9,16-18,25-27,29-30,32-33H2,1-8,10-15H3,(H,63,72)(H,64,77)(H,65,76)(H,66,75)/t37-,39-,45-,46-,47+,48-,49-,54-,55+,56-/m0/s1
• InChIKey: QWZOCTIXAWWSNV-QPVQKPHDSA-N
• XLogP: 4.30
• TPSA: 271.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1171.44
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,6S,10S,11S,14R,15S,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-2-[[2-[[2-[7-(dimethylamino)-2-methylidenechromen-4-yl]acetyl]amino]acetyl]-methylamino]-4-methylpentanamide?

The IUPAC name of (2R)-N-[(3S,6S,10S,11S,14R,15S,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-2-[[2-[[2-[7-(dimethylamino)-2-methylidenechromen-4-yl]acetyl]amino]acetyl]-methylamino]-4-methylpentanamide (CID 59343065) is (2R)-N-[(3S,6S,10S,11S,14R,15S,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-2-[[2-[[2-[7-(dimethylamino)-2-methylidenechromen-4-yl]acetyl]amino]acetyl]-methylamino]-4-methylpentanamide.

What is the SMILES notation for (2R)-N-[(3S,6S,10S,11S,14R,15S,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-2-[[2-[[2-[7-(dimethylamino)-2-methylidenechromen-4-yl]acetyl]amino]acetyl]-methylamino]-4-methylpentanamide?

The canonical SMILES for (2R)-N-[(3S,6S,10S,11S,14R,15S,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-2-[[2-[[2-[7-(dimethylamino)-2-methylidenechromen-4-yl]acetyl]amino]acetyl]-methylamino]-4-methylpentanamide is C=C1C=C(CC(=O)NCC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H]2C(=O)N[C@@H]([C@@H](C)CC)[C@@H](O)CC(=O)O[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](Cc3ccc(OC)cc3)C(=O)O[C@H]2C)c2ccc(N(C)C)cc2O1.

What is the InChIKey of (2R)-N-[(3S,6S,10S,11S,14R,15S,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-2-[[2-[[2-[7-(dimethylamino)-2-methylidenechromen-4-yl]acetyl]amino]acetyl]-methylamino]-4-methylpentanamide?

The InChIKey is QWZOCTIXAWWSNV-QPVQKPHDSA-N. The full InChI is InChI=1S/C62H90N8O14/c1-16-37(8)54-49(71)32-53(74)84-56(36(6)7)59(77)64-45(26-34(2)3)60(78)70-25-17-18-46(70)61(79)69(14)48(29-40-19-22-43(81-15)23-20-40)62(80)83-39(10)55(58(76)65-54)66-57(75)47(27-35(4)5)68(13)52(73)33-63-51(72)30-41-28-38(9)82-50-31-42(67(11)12)21-24-44(41)50/h19-24,28,31,34-37,39,45-49,54-56,71H,9,16-18,25-27,29-30,32-33H2,1-8,10-15H3,(H,63,72)(H,64,77)(H,65,76)(H,66,75)/t37-,39-,45-,46-,47+,48-,49-,54-,55+,56-/m0/s1.

What are the key properties of (2R)-N-[(3S,6S,10S,11S,14R,15S,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-2-[[2-[[2-[7-(dimethylamino)-2-methylidenechromen-4-yl]acetyl]amino]acetyl]-methylamino]-4-methylpentanamide?

(2R)-N-[(3S,6S,10S,11S,14R,15S,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-2-[[2-[[2-[7-(dimethylamino)-2-methylidenechromen-4-yl]acetyl]amino]acetyl]-methylamino]-4-methylpentanamide has a molecular weight of 1171.44 g/mol, XLogP of 4.30, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3S,6S,10S,11S,14R,15S,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-2-[[2-[[2-[7-(dimethylamino)-2-methylidenechromen-4-yl]acetyl]amino]acetyl]-methylamino]-4-methylpentanamide is sourced from PubChem (CID 59343065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).