(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

C33H54N6O5 — CID 154813848

IUPAC(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
SMILESC[C@@H]1NC(=O)[C@@H]2C[C@H](NC3CCCC3)CN2C2CCN(CC2)C(=O)C[C@H]2CN(CC[C@H]2CC(=O)N2CCCC2)C(=O)C[C@@H]1O
InChIInChI=1S/C33H54N6O5/c1-22-29(40)19-32(43)38-13-8-23(16-30(41)36-11-4-5-12-36)24(20-38)17-31(42)37-14-9-27(10-15-37)39-21-26(18-28(39)33(44)34-22)35-25-6-2-3-7-25/h22-29,35,40H,2-21H2,1H3,(H,34,44)/t22-,23-,24-,26-,28-,29-/m0/s1
InChIKeyRPOCIHAGIFBZLK-WTHNENEGSA-N
MW614.83 g/mol
LogP1.09
Rot. Bonds4

About (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

(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 (PubChem CID 154813848) has the molecular formula C33H54N6O5 and a molecular weight of 614.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154813848
Molecular FormulaC33H54N6O5
Molecular Weight614.83 g/mol
Exact Mass614.42
IUPAC Name(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
SMILESC[C@@H]1NC(=O)[C@@H]2C[C@H](NC3CCCC3)CN2C2CCN(CC2)C(=O)C[C@H]2CN(CC[C@H]2CC(=O)N2CCCC2)C(=O)C[C@@H]1O
InChIInChI=1S/C33H54N6O5/c1-22-29(40)19-32(43)38-13-8-23(16-30(41)36-11-4-5-12-36)24(20-38)17-31(42)37-14-9-27(10-15-37)39-21-26(18-28(39)33(44)34-22)35-25-6-2-3-7-25/h22-29,35,40H,2-21H2,1H3,(H,34,44)/t22-,23-,24-,26-,28-,29-/m0/s1
InChIKeyRPOCIHAGIFBZLK-WTHNENEGSA-N
XLogP1.09
TPSA125.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.83
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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-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
(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
1-[3-(cyclopentylamino)-5-methylpiperidin-1-yl]-2-methylpropan-1-one
CID 83999976
3-(cyclopentylamino)cyclobutane-1-carboxylic acid
CID 117027696
5-amino-4-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-2-one
CID 79355244
[3-(cyclopentylamino)-5-methylpiperidin-1-yl]-phenylmethanone
CID 83999951
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079735
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079737
tert-butyl 3-[(2,6-dimethyloxan-4-yl)amino]azepane-1-carboxylate
CID 103923028

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1NC(=O)[C@@H]2C[C@H](NC3CCCC3)CN2C2CCN(CC2)C(=O)C[C@H]2CN(CC[C@H]2CC(=O)N2CCCC2)C(=O)C[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is RPOCIHAGIFBZLK-WTHNENEGSA-N. The full InChI is InChI=1S/C33H54N6O5/c1-22-29(40)19-32(43)38-13-8-23(16-30(41)36-11-4-5-12-36)24(20-38)17-31(42)37-14-9-27(10-15-37)39-21-26(18-28(39)33(44)34-22)35-25-6-2-3-7-25/h22-29,35,40H,2-21H2,1H3,(H,34,44)/t22-,23-,24-,26-,28-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 614.83 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154813848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).