(2R)-2-amino-5-[(7'-chlorospiro[1H-2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,6,8,12-hexaene]-6'-yl)amino]-5-oxopentanoic acid

C31H30ClN3O5 — CID 177442456

IUPAC(2R)-2-amino-5-[(7'-chlorospiro[1H-2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,6,8,12-hexaene]-6'-yl)amino]-5-oxopentanoic acid
SMILESN[C@H](CCC(=O)Nc1cc2c(cc1Cl)C1(OCc3ccccc31)c1cc3c4c(c1O2)CCCN4CCC3)C(=O)O
InChIInChI=1S/C31H30ClN3O5/c32-23-14-21-26(15-25(23)34-27(36)10-9-24(33)30(37)38)40-29-19-7-4-12-35-11-3-6-17(28(19)35)13-22(29)31(21)20-8-2-1-5-18(20)16-39-31/h1-2,5,8,13-15,24H,3-4,6-7,9-12,16,33H2,(H,34,36)(H,37,38)/t24-,31?/m1/s1
InChIKeyMWOMHYNQWWKJKR-LZDHLTRGSA-N
MW560.05 g/mol
LogP5.10
Rot. Bonds5

About (2R)-2-amino-5-[(7'-chlorospiro[1H-2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,6,8,12-hexaene]-6'-yl)amino]-5-oxopentanoic acid

(2R)-2-amino-5-[(7'-chlorospiro[1H-2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,6,8,12-hexaene]-6'-yl)amino]-5-oxopentanoic acid (PubChem CID 177442456) has the molecular formula C31H30ClN3O5 and a molecular weight of 560.05 g/mol. Its IUPAC name is (2R)-2-amino-5-[(7'-chlorospiro[1H-2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,6,8,12-hexaene]-6'-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-5-[(7'-chlorospiro[1H-2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,6,8,12-hexaene]-6'-yl)amino]-5-oxopentanoic acid
PubChem CID177442456
Molecular FormulaC31H30ClN3O5
Molecular Weight560.05 g/mol
Exact Mass559.19
IUPAC Name(2R)-2-amino-5-[(7'-chlorospiro[1H-2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,6,8,12-hexaene]-6'-yl)amino]-5-oxopentanoic acid
SMILESN[C@H](CCC(=O)Nc1cc2c(cc1Cl)C1(OCc3ccccc31)c1cc3c4c(c1O2)CCCN4CCC3)C(=O)O
InChIInChI=1S/C31H30ClN3O5/c32-23-14-21-26(15-25(23)34-27(36)10-9-24(33)30(37)38)40-29-19-7-4-12-35-11-3-6-17(28(19)35)13-22(29)31(21)20-8-2-1-5-18(20)16-39-31/h1-2,5,8,13-15,24H,3-4,6-7,9-12,16,33H2,(H,34,36)(H,37,38)/t24-,31?/m1/s1
InChIKeyMWOMHYNQWWKJKR-LZDHLTRGSA-N
XLogP5.10
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.05
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-amino-5-[(7'-chlorospiro[1H-2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,6,8,12-hexaene]-6'-yl)amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2R)-2-amino-5-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-5-oxopentanoic acid
CID 177291077
3',3'-dimethylspiro[1H-2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]
CID 166808896
(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea
CID 78426148
2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
CID 162692221
(2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid
CID 134556007
spiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 151870020
[2-[2-oxo-2-(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-yl)ethyl]phenyl]boronic acid
CID 158034682
(2S)-5-[2-(acetyloxymethyl)anilino]-2-amino-5-oxopentanoic acid
CID 155427318
[10-(2-methylphenyl)-6-[(4-nitrophenyl)methoxycarbonylamino]-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-10-yl] formate
CID 163605829
2'-(2-methoxyethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
CID 146670374
[6-bromo-5'-chloro-3-oxo-7'-(3-oxopentyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate
CID 59422531
3-(5-aminohexanoylamino)-4-chlorobenzoic acid
CID 82852012

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[(7'-chlorospiro[1H-2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,6,8,12-hexaene]-6'-yl)amino]-5-oxopentanoic acid?
The IUPAC name of (2R)-2-amino-5-[(7'-chlorospiro[1H-2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,6,8,12-hexaene]-6'-yl)amino]-5-oxopentanoic acid (CID 177442456) is (2R)-2-amino-5-[(7'-chlorospiro[1H-2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,6,8,12-hexaene]-6'-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-amino-5-[(7'-chlorospiro[1H-2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,6,8,12-hexaene]-6'-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-amino-5-[(7'-chlorospiro[1H-2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,6,8,12-hexaene]-6'-yl)amino]-5-oxopentanoic acid is N[C@H](CCC(=O)Nc1cc2c(cc1Cl)C1(OCc3ccccc31)c1cc3c4c(c1O2)CCCN4CCC3)C(=O)O.
What is the InChIKey of (2R)-2-amino-5-[(7'-chlorospiro[1H-2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,6,8,12-hexaene]-6'-yl)amino]-5-oxopentanoic acid?
The InChIKey is MWOMHYNQWWKJKR-LZDHLTRGSA-N. The full InChI is InChI=1S/C31H30ClN3O5/c32-23-14-21-26(15-25(23)34-27(36)10-9-24(33)30(37)38)40-29-19-7-4-12-35-11-3-6-17(28(19)35)13-22(29)31(21)20-8-2-1-5-18(20)16-39-31/h1-2,5,8,13-15,24H,3-4,6-7,9-12,16,33H2,(H,34,36)(H,37,38)/t24-,31?/m1/s1.
What are the key properties of (2R)-2-amino-5-[(7'-chlorospiro[1H-2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,6,8,12-hexaene]-6'-yl)amino]-5-oxopentanoic acid?
(2R)-2-amino-5-[(7'-chlorospiro[1H-2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,6,8,12-hexaene]-6'-yl)amino]-5-oxopentanoic acid has a molecular weight of 560.05 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5-[(7'-chlorospiro[1H-2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,6,8,12-hexaene]-6'-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 177442456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).