methyl N-[(2R)-1-[[2-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-7-(1-methyltetrazol-5-yl)sulfanylheptan-2-yl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C73H129N17O15S — CID 129189333

About methyl N-[(2R)-1-[[2-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-7-(1-methyltetrazol-5-yl)sulfanylheptan-2-yl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2R)-1-[[2-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-7-(1-methyltetrazol-5-yl)sulfanylheptan-2-yl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129189333) has the molecular formula C73H129N17O15S and a molecular weight of 1517.01 g/mol. Its IUPAC name is methyl N-[(2R)-1-[[2-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-7-(1-methyltetrazol-5-yl)sulfanylheptan-2-yl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[[2-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-7-(1-methyltetrazol-5-yl)sulfanylheptan-2-yl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129189333
• Molecular Formula: C73H129N17O15S
• Molecular Weight: 1517.01 g/mol
• Exact Mass: 1515.96
• IUPAC Name: methyl N-[(2R)-1-[[2-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-7-(1-methyltetrazol-5-yl)sulfanylheptan-2-yl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@@H]1NC(=O)[C@@H]2[C@@H]([C@H](C)CCCCCSc3nnnn3C)ON2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)(C)CN(C)C(=O)[C@H](NC(=O)OC)C(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O
• InChI: InChI=1S/C73H129N17O15S/c1-29-49-65(97)83(21)48(17)64(96)88(26)58(73(18,19)38-82(20)68(100)53(42(8)9)78-72(103)104-28)62(94)77-54(43(10)11)69(101)84(22)50(35-39(2)3)60(92)74-46(15)59(91)75-47(16)63(95)85(23)51(36-40(4)5)66(98)86(24)52(37-41(6)7)67(99)87(25)55(44(12)13)70(102)90-56(61(93)76-49)57(105-90)45(14)33-31-30-32-34-106-71-79-80-81-89(71)27/h39-58H,29-38H2,1-28H3,(H,74,92)(H,75,91)(H,76,93)(H,77,94)(H,78,103)/t45-,46+,47-,48-,49+,50+,51+,52+,53-,54+,55+,56+,57-,58-/m1/s1
• InChIKey: BZENREDMTWOXES-XAWKJTPCSA-N
• XLogP: 3.71
• TPSA: 370.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1517.01
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[[2-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-7-(1-methyltetrazol-5-yl)sulfanylheptan-2-yl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[[2-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-7-(1-methyltetrazol-5-yl)sulfanylheptan-2-yl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129189333) is methyl N-[(2R)-1-[[2-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-7-(1-methyltetrazol-5-yl)sulfanylheptan-2-yl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-1-[[2-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-7-(1-methyltetrazol-5-yl)sulfanylheptan-2-yl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-1-[[2-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-7-(1-methyltetrazol-5-yl)sulfanylheptan-2-yl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CC[C@@H]1NC(=O)[C@@H]2[C@@H]([C@H](C)CCCCCSc3nnnn3C)ON2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)(C)CN(C)C(=O)[C@H](NC(=O)OC)C(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O.

What is the InChIKey of methyl N-[(2R)-1-[[2-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-7-(1-methyltetrazol-5-yl)sulfanylheptan-2-yl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BZENREDMTWOXES-XAWKJTPCSA-N. The full InChI is InChI=1S/C73H129N17O15S/c1-29-49-65(97)83(21)48(17)64(96)88(26)58(73(18,19)38-82(20)68(100)53(42(8)9)78-72(103)104-28)62(94)77-54(43(10)11)69(101)84(22)50(35-39(2)3)60(92)74-46(15)59(91)75-47(16)63(95)85(23)51(36-40(4)5)66(98)86(24)52(37-41(6)7)67(99)87(25)55(44(12)13)70(102)90-56(61(93)76-49)57(105-90)45(14)33-31-30-32-34-106-71-79-80-81-89(71)27/h39-58H,29-38H2,1-28H3,(H,74,92)(H,75,91)(H,76,93)(H,77,94)(H,78,103)/t45-,46+,47-,48-,49+,50+,51+,52+,53-,54+,55+,56+,57-,58-/m1/s1.

What are the key properties of methyl N-[(2R)-1-[[2-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-7-(1-methyltetrazol-5-yl)sulfanylheptan-2-yl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2R)-1-[[2-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-7-(1-methyltetrazol-5-yl)sulfanylheptan-2-yl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1517.01 g/mol, XLogP of 3.71, 23 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[[2-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-7-(1-methyltetrazol-5-yl)sulfanylheptan-2-yl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129189333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).