tert-butyl N-[2-[(2S,5S,8S,13S,16S,19R,22R)-13-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-19-benzyl-2,5-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-1,4,7,10,15,18-hexazacyclotricos-16-yl]ethyl]carbamate

C59H98N12O17 — CID 168800564

About tert-butyl N-[2-[(2S,5S,8S,13S,16S,19R,22R)-13-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-19-benzyl-2,5-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-1,4,7,10,15,18-hexazacyclotricos-16-yl]ethyl]carbamate

tert-butyl N-[2-[(2S,5S,8S,13S,16S,19R,22R)-13-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-19-benzyl-2,5-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-1,4,7,10,15,18-hexazacyclotricos-16-yl]ethyl]carbamate (PubChem CID 168800564) has the molecular formula C59H98N12O17 and a molecular weight of 1247.50 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S,5S,8S,13S,16S,19R,22R)-13-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-19-benzyl-2,5-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-1,4,7,10,15,18-hexazacyclotricos-16-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(2S,5S,8S,13S,16S,19R,22R)-13-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-19-benzyl-2,5-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-1,4,7,10,15,18-hexazacyclotricos-16-yl]ethyl]carbamate
• PubChem CID: 168800564
• Molecular Formula: C59H98N12O17
• Molecular Weight: 1247.50 g/mol
• Exact Mass: 1246.72
• IUPAC Name: tert-butyl N-[2-[(2S,5S,8S,13S,16S,19R,22R)-13-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-19-benzyl-2,5-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-1,4,7,10,15,18-hexazacyclotricos-16-yl]ethyl]carbamate
• SMILES: CC(C)C[C@@H]1CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)CCNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC1=O
• InChI: InChI=1S/C59H98N12O17/c1-32(2)28-36-30-43(74)41(29-35-18-16-15-17-19-35)69-49(78)39(22-26-63-55(84)87-58(9,10)11)66-48(77)38(68-51(80)42(31-72)70-52(81)44(60)34(5)73)20-24-61-53(82)45(33(3)4)71-50(79)40(23-27-64-56(85)88-59(12,13)14)67-47(76)37(65-46(36)75)21-25-62-54(83)86-57(6,7)8/h15-19,32-34,36-42,44-45,72-73H,20-31,60H2,1-14H3,(H,61,82)(H,62,83)(H,63,84)(H,64,85)(H,65,75)(H,66,77)(H,67,76)(H,68,80)(H,69,78)(H,70,81)(H,71,79)/t34-,36-,37+,38+,39+,40+,41-,42-,44+,45+/m1/s1
• InChIKey: GJILVVMEFJDWGF-PYYPNZROSA-N
• XLogP: -0.14
• TPSA: 431.34 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.50
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

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-[(2S,5S,8S,13S,16S,19R,22R)-13-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-19-benzyl-2,5-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-1,4,7,10,15,18-hexazacyclotricos-16-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(2S,5S,8S,13S,16S,19R,22R)-13-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-19-benzyl-2,5-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-1,4,7,10,15,18-hexazacyclotricos-16-yl]ethyl]carbamate (CID 168800564) is tert-butyl N-[2-[(2S,5S,8S,13S,16S,19R,22R)-13-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-19-benzyl-2,5-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-1,4,7,10,15,18-hexazacyclotricos-16-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(2S,5S,8S,13S,16S,19R,22R)-13-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-19-benzyl-2,5-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-1,4,7,10,15,18-hexazacyclotricos-16-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(2S,5S,8S,13S,16S,19R,22R)-13-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-19-benzyl-2,5-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-1,4,7,10,15,18-hexazacyclotricos-16-yl]ethyl]carbamate is CC(C)C[C@@H]1CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)CCNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC1=O.

What is the InChIKey of tert-butyl N-[2-[(2S,5S,8S,13S,16S,19R,22R)-13-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-19-benzyl-2,5-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-1,4,7,10,15,18-hexazacyclotricos-16-yl]ethyl]carbamate?

The InChIKey is GJILVVMEFJDWGF-PYYPNZROSA-N. The full InChI is InChI=1S/C59H98N12O17/c1-32(2)28-36-30-43(74)41(29-35-18-16-15-17-19-35)69-49(78)39(22-26-63-55(84)87-58(9,10)11)66-48(77)38(68-51(80)42(31-72)70-52(81)44(60)34(5)73)20-24-61-53(82)45(33(3)4)71-50(79)40(23-27-64-56(85)88-59(12,13)14)67-47(76)37(65-46(36)75)21-25-62-54(83)86-57(6,7)8/h15-19,32-34,36-42,44-45,72-73H,20-31,60H2,1-14H3,(H,61,82)(H,62,83)(H,63,84)(H,64,85)(H,65,75)(H,66,77)(H,67,76)(H,68,80)(H,69,78)(H,70,81)(H,71,79)/t34-,36-,37+,38+,39+,40+,41-,42-,44+,45+/m1/s1.

What are the key properties of tert-butyl N-[2-[(2S,5S,8S,13S,16S,19R,22R)-13-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-19-benzyl-2,5-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-1,4,7,10,15,18-hexazacyclotricos-16-yl]ethyl]carbamate?

tert-butyl N-[2-[(2S,5S,8S,13S,16S,19R,22R)-13-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-19-benzyl-2,5-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-1,4,7,10,15,18-hexazacyclotricos-16-yl]ethyl]carbamate has a molecular weight of 1247.50 g/mol, XLogP of -0.14, 20 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(2S,5S,8S,13S,16S,19R,22R)-13-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-19-benzyl-2,5-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-1,4,7,10,15,18-hexazacyclotricos-16-yl]ethyl]carbamate is sourced from PubChem (CID 168800564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).