(1R,20S,23S)-20-tert-butyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide

C35H49N5O8 — CID 44592428

IUPAC(1R,20S,23S)-20-tert-butyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)NC1CC1
InChIInChI=1S/C35H49N5O8/c1-5-10-26(28(41)31(43)36-23-14-15-23)37-30(42)27-17-24-19-40(27)32(44)29(35(2,3)4)38-33(45)47-16-8-6-7-11-21-12-9-13-22-18-39(20-25(21)22)34(46)48-24/h9,12-13,23-24,26-27,29H,5-8,10-11,14-20H2,1-4H3,(H,36,43)(H,37,42)(H,38,45)/t24-,26+,27+,29-/m1/s1
InChIKeyWWZJVPWMDGGUGW-SRGWINKKSA-N
MW667.80 g/mol
LogP3.11
Rot. Bonds7

About (1R,20S,23S)-20-tert-butyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide

(1R,20S,23S)-20-tert-butyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide (PubChem CID 44592428) has the molecular formula C35H49N5O8 and a molecular weight of 667.80 g/mol. Its IUPAC name is (1R,20S,23S)-20-tert-butyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide.

Molecular Properties

Compound Name(1R,20S,23S)-20-tert-butyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide
PubChem CID44592428
Molecular FormulaC35H49N5O8
Molecular Weight667.80 g/mol
Exact Mass667.36
IUPAC Name(1R,20S,23S)-20-tert-butyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)NC1CC1
InChIInChI=1S/C35H49N5O8/c1-5-10-26(28(41)31(43)36-23-14-15-23)37-30(42)27-17-24-19-40(27)32(44)29(35(2,3)4)38-33(45)47-16-8-6-7-11-21-12-9-13-22-18-39(20-25(21)22)34(46)48-24/h9,12-13,23-24,26-27,29H,5-8,10-11,14-20H2,1-4H3,(H,36,43)(H,37,42)(H,38,45)/t24-,26+,27+,29-/m1/s1
InChIKeyWWZJVPWMDGGUGW-SRGWINKKSA-N
XLogP3.11
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.80
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,20S,23S)-20-tert-butyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,20S,23S)-20-tert-butyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?
The IUPAC name of (1R,20S,23S)-20-tert-butyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide (CID 44592428) is (1R,20S,23S)-20-tert-butyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide.
What is the SMILES notation for (1R,20S,23S)-20-tert-butyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?
The canonical SMILES for (1R,20S,23S)-20-tert-butyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)NC1CC1.
What is the InChIKey of (1R,20S,23S)-20-tert-butyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?
The InChIKey is WWZJVPWMDGGUGW-SRGWINKKSA-N. The full InChI is InChI=1S/C35H49N5O8/c1-5-10-26(28(41)31(43)36-23-14-15-23)37-30(42)27-17-24-19-40(27)32(44)29(35(2,3)4)38-33(45)47-16-8-6-7-11-21-12-9-13-22-18-39(20-25(21)22)34(46)48-24/h9,12-13,23-24,26-27,29H,5-8,10-11,14-20H2,1-4H3,(H,36,43)(H,37,42)(H,38,45)/t24-,26+,27+,29-/m1/s1.
What are the key properties of (1R,20S,23S)-20-tert-butyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?
(1R,20S,23S)-20-tert-butyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide has a molecular weight of 667.80 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,20S,23S)-20-tert-butyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide is sourced from PubChem (CID 44592428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).