(2S)-N-[(8S)-10-amino-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-[3-aminopropanoyl(methyl)amino]-3-methylbutanamide

C47H64N6O7 — CID 165407670

IUPAC(2S)-N-[(8S)-10-amino-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-[3-aminopropanoyl(methyl)amino]-3-methylbutanamide
SMILESCCn1c(-c2ccccc2CCOC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCN)C(=O)N(N)CCCCC(=O)OCC(C)(C)C2
InChIInChI=1S/C47H64N6O7/c1-8-52-40-17-16-33-27-37(40)38(44(52)36-14-10-9-13-32(36)19-22-59-7)28-47(4,5)29-60-42(56)15-11-12-21-53(49)46(58)39(25-31-23-34(33)26-35(54)24-31)50-45(57)43(30(2)3)51(6)41(55)18-20-48/h9-10,13-14,16-17,23-24,26-27,30,39,43,54H,8,11-12,15,18-22,25,28-29,48-49H2,1-7H3,(H,50,57)/t39-,43-/m0/s1
InChIKeyCVXWTOPEWQSVSL-VWXIVLILSA-N
MW825.06 g/mol
LogP5.75
Rot. Bonds11

About (2S)-N-[(8S)-10-amino-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-[3-aminopropanoyl(methyl)amino]-3-methylbutanamide

(2S)-N-[(8S)-10-amino-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-[3-aminopropanoyl(methyl)amino]-3-methylbutanamide (PubChem CID 165407670) has the molecular formula C47H64N6O7 and a molecular weight of 825.06 g/mol. Its IUPAC name is (2S)-N-[(8S)-10-amino-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-[3-aminopropanoyl(methyl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(8S)-10-amino-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-[3-aminopropanoyl(methyl)amino]-3-methylbutanamide
PubChem CID165407670
Molecular FormulaC47H64N6O7
Molecular Weight825.06 g/mol
Exact Mass824.48
IUPAC Name(2S)-N-[(8S)-10-amino-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-[3-aminopropanoyl(methyl)amino]-3-methylbutanamide
SMILESCCn1c(-c2ccccc2CCOC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCN)C(=O)N(N)CCCCC(=O)OCC(C)(C)C2
InChIInChI=1S/C47H64N6O7/c1-8-52-40-17-16-33-27-37(40)38(44(52)36-14-10-9-13-32(36)19-22-59-7)28-47(4,5)29-60-42(56)15-11-12-21-53(49)46(58)39(25-31-23-34(33)26-35(54)24-31)50-45(57)43(30(2)3)51(6)41(55)18-20-48/h9-10,13-14,16-17,23-24,26-27,30,39,43,54H,8,11-12,15,18-22,25,28-29,48-49H2,1-7H3,(H,50,57)/t39-,43-/m0/s1
InChIKeyCVXWTOPEWQSVSL-VWXIVLILSA-N
XLogP5.75
TPSA182.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.06
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(8S)-10-amino-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-[3-aminopropanoyl(methyl)amino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(8S)-10-amino-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-[3-aminopropanoyl(methyl)amino]-3-methylbutanamide (CID 165407670) is (2S)-N-[(8S)-10-amino-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-[3-aminopropanoyl(methyl)amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(8S)-10-amino-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-[3-aminopropanoyl(methyl)amino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(8S)-10-amino-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-[3-aminopropanoyl(methyl)amino]-3-methylbutanamide is CCn1c(-c2ccccc2CCOC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCN)C(=O)N(N)CCCCC(=O)OCC(C)(C)C2.
What is the InChIKey of (2S)-N-[(8S)-10-amino-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-[3-aminopropanoyl(methyl)amino]-3-methylbutanamide?
The InChIKey is CVXWTOPEWQSVSL-VWXIVLILSA-N. The full InChI is InChI=1S/C47H64N6O7/c1-8-52-40-17-16-33-27-37(40)38(44(52)36-14-10-9-13-32(36)19-22-59-7)28-47(4,5)29-60-42(56)15-11-12-21-53(49)46(58)39(25-31-23-34(33)26-35(54)24-31)50-45(57)43(30(2)3)51(6)41(55)18-20-48/h9-10,13-14,16-17,23-24,26-27,30,39,43,54H,8,11-12,15,18-22,25,28-29,48-49H2,1-7H3,(H,50,57)/t39-,43-/m0/s1.
What are the key properties of (2S)-N-[(8S)-10-amino-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-[3-aminopropanoyl(methyl)amino]-3-methylbutanamide?
(2S)-N-[(8S)-10-amino-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-[3-aminopropanoyl(methyl)amino]-3-methylbutanamide has a molecular weight of 825.06 g/mol, XLogP of 5.75, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(8S)-10-amino-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-[3-aminopropanoyl(methyl)amino]-3-methylbutanamide is sourced from PubChem (CID 165407670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).