tert-butyl (2S)-2-[[2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetyl]amino]-3-methylbutanoate

C66H108N10O15 — CID 56682655

About tert-butyl (2S)-2-[[2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetyl]amino]-3-methylbutanoate

tert-butyl (2S)-2-[[2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetyl]amino]-3-methylbutanoate (PubChem CID 56682655) has the molecular formula C66H108N10O15 and a molecular weight of 1281.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetyl]amino]-3-methylbutanoate
• PubChem CID: 56682655
• Molecular Formula: C66H108N10O15
• Molecular Weight: 1281.64 g/mol
• Exact Mass: 1280.80
• IUPAC Name: tert-butyl (2S)-2-[[2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetyl]amino]-3-methylbutanoate
• SMILES: CC[C@@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@H](C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C
• InChI: InChI=1S/C66H108N10O15/c1-23-40(11)54-56(79)67-35-49(78)72(18)52(38(7)8)57(80)68-45(33-43-28-30-44(89-22)31-29-43)64(87)90-42(13)59(82)76-32-26-25-27-46(76)60(83)73(19)53(39(9)10)58(81)70-50(36(3)4)62(85)71(17)47(61(84)75(21)55(41(12)24-2)63(86)74(54)20)34-48(77)69-51(37(5)6)65(88)91-66(14,15)16/h28-31,36-42,45-47,50-55H,23-27,32-35H2,1-22H3,(H,67,79)(H,68,80)(H,69,77)(H,70,81)/t40-,41+,42-,45+,46+,47-,50+,51+,52+,53+,54+,55+/m1/s1
• InChIKey: VXVPBZJMHLZFHJ-VVXWBNQTSA-N
• XLogP: 3.72
• TPSA: 300.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1281.64
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetyl]amino]-3-methylbutanoate?

The IUPAC name of tert-butyl (2S)-2-[[2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetyl]amino]-3-methylbutanoate (CID 56682655) is tert-butyl (2S)-2-[[2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetyl]amino]-3-methylbutanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetyl]amino]-3-methylbutanoate?

The canonical SMILES for tert-butyl (2S)-2-[[2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetyl]amino]-3-methylbutanoate is CC[C@@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@H](C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C.

What is the InChIKey of tert-butyl (2S)-2-[[2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetyl]amino]-3-methylbutanoate?

The InChIKey is VXVPBZJMHLZFHJ-VVXWBNQTSA-N. The full InChI is InChI=1S/C66H108N10O15/c1-23-40(11)54-56(79)67-35-49(78)72(18)52(38(7)8)57(80)68-45(33-43-28-30-44(89-22)31-29-43)64(87)90-42(13)59(82)76-32-26-25-27-46(76)60(83)73(19)53(39(9)10)58(81)70-50(36(3)4)62(85)71(17)47(61(84)75(21)55(41(12)24-2)63(86)74(54)20)34-48(77)69-51(37(5)6)65(88)91-66(14,15)16/h28-31,36-42,45-47,50-55H,23-27,32-35H2,1-22H3,(H,67,79)(H,68,80)(H,69,77)(H,70,81)/t40-,41+,42-,45+,46+,47-,50+,51+,52+,53+,54+,55+/m1/s1.

What are the key properties of tert-butyl (2S)-2-[[2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetyl]amino]-3-methylbutanoate?

tert-butyl (2S)-2-[[2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetyl]amino]-3-methylbutanoate has a molecular weight of 1281.64 g/mol, XLogP of 3.72, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 56682655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).