N-[2-[(15S,17S)-17-(oxan-4-ylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide

C27H39N5O7 — CID 146116339

IUPACN-[2-[(15S,17S)-17-(oxan-4-ylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide
SMILESO=C(NCCN1CC(=O)N2C[C@@H](NC3CCOCC3)C[C@H]2C(=O)NCCOCCOCC1=O)c1ccccc1
InChIInChI=1S/C27H39N5O7/c33-24-18-31(10-8-28-26(35)20-4-2-1-3-5-20)25(34)19-39-15-14-38-13-9-29-27(36)23-16-22(17-32(23)24)30-21-6-11-37-12-7-21/h1-5,21-23,30H,6-19H2,(H,28,35)(H,29,36)/t22-,23-/m0/s1
InChIKeySUVIWTPOPRPFOK-GOTSBHOMSA-N
MW545.64 g/mol
LogP-0.85
Rot. Bonds6

About N-[2-[(15S,17S)-17-(oxan-4-ylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide

N-[2-[(15S,17S)-17-(oxan-4-ylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide (PubChem CID 146116339) has the molecular formula C27H39N5O7 and a molecular weight of 545.64 g/mol. Its IUPAC name is N-[2-[(15S,17S)-17-(oxan-4-ylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[(15S,17S)-17-(oxan-4-ylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide
PubChem CID146116339
Molecular FormulaC27H39N5O7
Molecular Weight545.64 g/mol
Exact Mass545.28
IUPAC NameN-[2-[(15S,17S)-17-(oxan-4-ylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide
SMILESO=C(NCCN1CC(=O)N2C[C@@H](NC3CCOCC3)C[C@H]2C(=O)NCCOCCOCC1=O)c1ccccc1
InChIInChI=1S/C27H39N5O7/c33-24-18-31(10-8-28-26(35)20-4-2-1-3-5-20)25(34)19-39-15-14-38-13-9-29-27(36)23-16-22(17-32(23)24)30-21-6-11-37-12-7-21/h1-5,21-23,30H,6-19H2,(H,28,35)(H,29,36)/t22-,23-/m0/s1
InChIKeySUVIWTPOPRPFOK-GOTSBHOMSA-N
XLogP-0.85
TPSA138.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-[(15S,17S)-17-(oxan-4-ylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide with MolForge

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Related Compounds

N-[2-[(15R,17R)-17-(dimethylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.4.0]nonadecan-4-yl]ethyl]benzamide
CID 154813272
N-[2-[(15S,17S)-17-[(1-methylpiperidin-4-yl)amino]-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]-2-phenoxyacetamide
CID 146116344
3,3-dimethyl-N-[2-[(15S,17R)-2,5,14-trioxo-17-[(2-phenoxyacetyl)amino]-7,10-dioxa-1,4,13-triazabicyclo[13.4.0]nonadecan-4-yl]ethyl]butanamide
CID 154813278
N-[2-[(15S,16R)-16-[(3-methoxyphenyl)methylamino]-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide
CID 146116422
N-[2-[(11R)-11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-7-yl]ethyl]benzamide
CID 146116297
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
N-[4-[(4S,11S,13R)-13-(cyclopentylamino)-2,6,10-trioxospiro[1,5,9-triazabicyclo[9.4.0]pentadecane-7,4'-oxane]-4-yl]butyl]benzamide
CID 154814026
(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-[2-(3-oxomorpholin-4-yl)ethyl]pyridine-3-carboxamide
CID 110722595
(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-(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
3-(dimethylamino)-N-[2-(3-oxomorpholin-4-yl)ethyl]benzamide
CID 110743626

Frequently Asked Questions

What is the IUPAC name of N-[2-[(15S,17S)-17-(oxan-4-ylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide?
The IUPAC name of N-[2-[(15S,17S)-17-(oxan-4-ylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide (CID 146116339) is N-[2-[(15S,17S)-17-(oxan-4-ylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide.
What is the SMILES notation for N-[2-[(15S,17S)-17-(oxan-4-ylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide?
The canonical SMILES for N-[2-[(15S,17S)-17-(oxan-4-ylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide is O=C(NCCN1CC(=O)N2C[C@@H](NC3CCOCC3)C[C@H]2C(=O)NCCOCCOCC1=O)c1ccccc1.
What is the InChIKey of N-[2-[(15S,17S)-17-(oxan-4-ylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide?
The InChIKey is SUVIWTPOPRPFOK-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H39N5O7/c33-24-18-31(10-8-28-26(35)20-4-2-1-3-5-20)25(34)19-39-15-14-38-13-9-29-27(36)23-16-22(17-32(23)24)30-21-6-11-37-12-7-21/h1-5,21-23,30H,6-19H2,(H,28,35)(H,29,36)/t22-,23-/m0/s1.
What are the key properties of N-[2-[(15S,17S)-17-(oxan-4-ylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide?
N-[2-[(15S,17S)-17-(oxan-4-ylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide has a molecular weight of 545.64 g/mol, XLogP of -0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(15S,17S)-17-(oxan-4-ylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide is sourced from PubChem (CID 146116339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).