(1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione

C32H45N5O5 — CID 154813368

IUPAC(1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
SMILESO=C1NCc2ccccc2CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](CC(=O)N3C[C@@H](NC4CCCC4)C[C@@H]13)C2
InChIInChI=1S/C32H45N5O5/c38-29(35-11-13-42-14-12-35)16-23-9-10-36-20-25(23)17-31(40)37-21-27(34-26-7-3-4-8-26)18-28(37)32(41)33-19-24-6-2-1-5-22(24)15-30(36)39/h1-2,5-6,23,25-28,34H,3-4,7-21H2,(H,33,41)/t23-,25-,27-,28-/m0/s1
InChIKeyUBHBNMZOVXWMHI-QSLMFXOGSA-N
MW579.74 g/mol
LogP1.46
Rot. Bonds4

About (1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione

(1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione (PubChem CID 154813368) has the molecular formula C32H45N5O5 and a molecular weight of 579.74 g/mol. Its IUPAC name is (1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione.

Molecular Properties

Compound Name(1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
PubChem CID154813368
Molecular FormulaC32H45N5O5
Molecular Weight579.74 g/mol
Exact Mass579.34
IUPAC Name(1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
SMILESO=C1NCc2ccccc2CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](CC(=O)N3C[C@@H](NC4CCCC4)C[C@@H]13)C2
InChIInChI=1S/C32H45N5O5/c38-29(35-11-13-42-14-12-35)16-23-9-10-36-20-25(23)17-31(40)37-21-27(34-26-7-3-4-8-26)18-28(37)32(41)33-19-24-6-2-1-5-22(24)15-30(36)39/h1-2,5-6,23,25-28,34H,3-4,7-21H2,(H,33,41)/t23-,25-,27-,28-/m0/s1
InChIKeyUBHBNMZOVXWMHI-QSLMFXOGSA-N
XLogP1.46
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.74
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione with MolForge

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Related Compounds

(1R,6S,8S,23S)-6-[(1-methylpiperidin-4-yl)amino]-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
CID 154813369
(1R,6S,8S,23S)-6-(oxan-4-ylamino)-23-(2-oxo-2-pyrrolidin-1-ylethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
CID 154813375
N-cyclopropyl-2-[(17R,18S)-2,12,15-trioxo-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-trien-14-yl]acetamide
CID 154813933
(11S,12R,17S,19S)-4-methyl-17-(oxan-4-ylamino)-11-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione
CID 154813388
N-benzyl-2-[(1R,6S,8S,22S)-3,9,18-trioxo-6-(propan-2-ylamino)-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
CID 146116380
(4S,6S,9S,10S,16S,17R)-4-(cyclopentylamino)-10-hydroxy-9-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-2,8,13,20-tetrazatetracyclo[18.2.2.113,17.02,6]pentacosane-7,12,19-trione
CID 154813848
(17R,18S)-14-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-triene-2,12,15-trione
CID 154813935
N-benzyl-2-[(1R,7R,8S,22S)-7-(cyclopentylamino)-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
CID 146116467
(16R,17S)-4-(2-methoxyacetyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
CID 86769097
(16R,17S)-17-(2-morpholin-4-yl-2-oxoethyl)-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-2-one
CID 56776123
N-benzyl-2-[(1R,7R,8S,22S)-7-[(4,4-difluorocyclohexyl)amino]-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
CID 146116466
(16S,17S)-4-(1-methylpiperidin-4-yl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 171135812

Frequently Asked Questions

What is the IUPAC name of (1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione?
The IUPAC name of (1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione (CID 154813368) is (1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione.
What is the SMILES notation for (1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione?
The canonical SMILES for (1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione is O=C1NCc2ccccc2CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](CC(=O)N3C[C@@H](NC4CCCC4)C[C@@H]13)C2.
What is the InChIKey of (1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione?
The InChIKey is UBHBNMZOVXWMHI-QSLMFXOGSA-N. The full InChI is InChI=1S/C32H45N5O5/c38-29(35-11-13-42-14-12-35)16-23-9-10-36-20-25(23)17-31(40)37-21-27(34-26-7-3-4-8-26)18-28(37)32(41)33-19-24-6-2-1-5-22(24)15-30(36)39/h1-2,5-6,23,25-28,34H,3-4,7-21H2,(H,33,41)/t23-,25-,27-,28-/m0/s1.
What are the key properties of (1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione?
(1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione has a molecular weight of 579.74 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione is sourced from PubChem (CID 154813368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).