(2R)-1-amino-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide;(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxylic acid;(2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide

C81H119N7O15 — CID 159600214

About (2R)-1-amino-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide;(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxylic acid;(2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide

(2R)-1-amino-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide;(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxylic acid;(2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide (PubChem CID 159600214) has the molecular formula C81H119N7O15 and a molecular weight of 1430.88 g/mol. Its IUPAC name is (2R)-1-amino-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide;(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxylic acid;(2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-amino-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide;(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxylic acid;(2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide
• PubChem CID: 159600214
• Molecular Formula: C81H119N7O15
• Molecular Weight: 1430.88 g/mol
• Exact Mass: 1429.88
• IUPAC Name: (2R)-1-amino-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide;(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxylic acid;(2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide
• SMILES: CC1(C)CCCCc2cccc3c2CN(C3)C(=O)OC2C[C@@H](C(=O)O)N(C2)C(=O)[C@H](C(C)(C)C)CC(=O)OC1.CC[C@@H]1CC1(CC(=O)[C@@H]1CC2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NCC1CC1.CC[C@@H]1CC1(N)C(=O)NCC1CC1
• InChI: InChI=1S/C41H59N3O7.C30H42N2O7.C10H18N2O/c1-7-29-19-41(29,37(48)42-21-26-14-15-26)20-34(45)33-17-30-23-44(33)36(47)32(39(2,3)4)18-35(46)50-25-40(5,6)16-9-8-11-27-12-10-13-28-22-43(24-31(27)28)38(49)51-30;1-29(2,3)23-14-25(33)38-18-30(4,5)12-7-6-9-19-10-8-11-20-15-31(17-22(19)20)28(37)39-21-13-24(27(35)36)32(16-21)26(23)34;1-2-8-5-10(8,11)9(13)12-6-7-3-4-7/h10,12-13,26,29-30,32-33H,7-9,11,14-25H2,1-6H3,(H,42,48);8,10-11,21,23-24H,6-7,9,12-18H2,1-5H3,(H,35,36);7-8H,2-6,11H2,1H3,(H,12,13)/t29-,30?,32-,33+,41?;21?,23-,24+;8-,10?/m111/s1
• InChIKey: MLJOFHVUPFNDOJ-DZROYDPGSA-N
• XLogP: 11.54
• TPSA: 290.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1430.88
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-amino-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide;(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxylic acid;(2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide?

The IUPAC name of (2R)-1-amino-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide;(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxylic acid;(2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide (CID 159600214) is (2R)-1-amino-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide;(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxylic acid;(2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide.

What is the SMILES notation for (2R)-1-amino-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide;(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxylic acid;(2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide?

The canonical SMILES for (2R)-1-amino-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide;(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxylic acid;(2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide is CC1(C)CCCCc2cccc3c2CN(C3)C(=O)OC2C[C@@H](C(=O)O)N(C2)C(=O)[C@H](C(C)(C)C)CC(=O)OC1.CC[C@@H]1CC1(CC(=O)[C@@H]1CC2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NCC1CC1.CC[C@@H]1CC1(N)C(=O)NCC1CC1.

What is the InChIKey of (2R)-1-amino-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide;(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxylic acid;(2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide?

The InChIKey is MLJOFHVUPFNDOJ-DZROYDPGSA-N. The full InChI is InChI=1S/C41H59N3O7.C30H42N2O7.C10H18N2O/c1-7-29-19-41(29,37(48)42-21-26-14-15-26)20-34(45)33-17-30-23-44(33)36(47)32(39(2,3)4)18-35(46)50-25-40(5,6)16-9-8-11-27-12-10-13-28-22-43(24-31(27)28)38(49)51-30;1-29(2,3)23-14-25(33)38-18-30(4,5)12-7-6-9-19-10-8-11-20-15-31(17-22(19)20)28(37)39-21-13-24(27(35)36)32(16-21)26(23)34;1-2-8-5-10(8,11)9(13)12-6-7-3-4-7/h10,12-13,26,29-30,32-33H,7-9,11,14-25H2,1-6H3,(H,42,48);8,10-11,21,23-24H,6-7,9,12-18H2,1-5H3,(H,35,36);7-8H,2-6,11H2,1H3,(H,12,13)/t29-,30?,32-,33+,41?;21?,23-,24+;8-,10?/m111/s1.

What are the key properties of (2R)-1-amino-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide;(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxylic acid;(2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide?

(2R)-1-amino-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide;(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxylic acid;(2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide has a molecular weight of 1430.88 g/mol, XLogP of 11.54, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-amino-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide;(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxylic acid;(2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-2-ethylcyclopropane-1-carboxamide is sourced from PubChem (CID 159600214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).