tert-butyl N-[2-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-12-[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-hydroxypentanoyl]amino]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]-9,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-23-yl]ethyl]carbamate

C70H116N12O21 — CID 160628141

About tert-butyl N-[2-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-12-[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-hydroxypentanoyl]amino]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]-9,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-23-yl]ethyl]carbamate

tert-butyl N-[2-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-12-[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-hydroxypentanoyl]amino]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]-9,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-23-yl]ethyl]carbamate (PubChem CID 160628141) has the molecular formula C70H116N12O21 and a molecular weight of 1461.76 g/mol. Its IUPAC name is tert-butyl N-[2-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-12-[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-hydroxypentanoyl]amino]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]-9,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-23-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-12-[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-hydroxypentanoyl]amino]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]-9,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-23-yl]ethyl]carbamate
• PubChem CID: 160628141
• Molecular Formula: C70H116N12O21
• Molecular Weight: 1461.76 g/mol
• Exact Mass: 1460.84
• IUPAC Name: tert-butyl N-[2-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-12-[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-hydroxypentanoyl]amino]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]-9,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-23-yl]ethyl]carbamate
• SMILES: CCC[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)C[C@H]1CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC1=O)C(C)O
• InChI: InChI=1S/C70H116N12O21/c1-18-22-50(85)60(93)82-54(41(5)84)62(95)77-46(28-33-74-65(98)102-69(12,13)14)52(87)37-43-25-30-71-61(94)53(40(4)83)81-56(89)44(26-31-72-63(96)100-67(6,7)8)38-51(86)45(27-32-73-64(97)101-68(9,10)11)76-58(91)48(35-39(2)3)79-59(92)49(36-42-23-20-19-21-24-42)80-57(90)47(78-55(43)88)29-34-75-66(99)103-70(15,16)17/h19-21,23-24,39-41,43-50,53-54,83-85H,18,22,25-38H2,1-17H3,(H,71,94)(H,72,96)(H,73,97)(H,74,98)(H,75,99)(H,76,91)(H,77,95)(H,78,88)(H,79,92)(H,80,90)(H,81,89)(H,82,93)/t40?,41?,43-,44-,45+,46+,47+,48+,49-,50+,53+,54+/m1/s1
• InChIKey: DHMVIYDHMUEYKU-WUFPQBJOSA-N
• XLogP: 1.92
• TPSA: 480.95 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1461.76
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-12-[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-hydroxypentanoyl]amino]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]-9,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-23-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-12-[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-hydroxypentanoyl]amino]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]-9,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-23-yl]ethyl]carbamate (CID 160628141) is tert-butyl N-[2-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-12-[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-hydroxypentanoyl]amino]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]-9,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-23-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-12-[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-hydroxypentanoyl]amino]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]-9,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-23-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-12-[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-hydroxypentanoyl]amino]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]-9,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-23-yl]ethyl]carbamate is CCC[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)C[C@H]1CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC1=O)C(C)O.

What is the InChIKey of tert-butyl N-[2-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-12-[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-hydroxypentanoyl]amino]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]-9,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-23-yl]ethyl]carbamate?

The InChIKey is DHMVIYDHMUEYKU-WUFPQBJOSA-N. The full InChI is InChI=1S/C70H116N12O21/c1-18-22-50(85)60(93)82-54(41(5)84)62(95)77-46(28-33-74-65(98)102-69(12,13)14)52(87)37-43-25-30-71-61(94)53(40(4)83)81-56(89)44(26-31-72-63(96)100-67(6,7)8)38-51(86)45(27-32-73-64(97)101-68(9,10)11)76-58(91)48(35-39(2)3)79-59(92)49(36-42-23-20-19-21-24-42)80-57(90)47(78-55(43)88)29-34-75-66(99)103-70(15,16)17/h19-21,23-24,39-41,43-50,53-54,83-85H,18,22,25-38H2,1-17H3,(H,71,94)(H,72,96)(H,73,97)(H,74,98)(H,75,99)(H,76,91)(H,77,95)(H,78,88)(H,79,92)(H,80,90)(H,81,89)(H,82,93)/t40?,41?,43-,44-,45+,46+,47+,48+,49-,50+,53+,54+/m1/s1.

What are the key properties of tert-butyl N-[2-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-12-[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-hydroxypentanoyl]amino]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]-9,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-23-yl]ethyl]carbamate?

tert-butyl N-[2-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-12-[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-hydroxypentanoyl]amino]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]-9,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-23-yl]ethyl]carbamate has a molecular weight of 1461.76 g/mol, XLogP of 1.92, 27 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-12-[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-hydroxypentanoyl]amino]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]-9,20-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-23-yl]ethyl]carbamate is sourced from PubChem (CID 160628141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).