N-[[(3S,4S)-4-[[cyclopropyl-[2-(oxolan-2-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide

C30H47N3O5 — CID 59512490

IUPACN-[[(3S,4S)-4-[[cyclopropyl-[2-(oxolan-2-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)CC2CCCO2)C2CC2)C(C)C)ccc1C
InChIInChI=1S/C30H47N3O5/c1-21(2)32(30(35)23-9-8-22(3)28(15-23)38-14-6-12-36-4)19-24-17-31-18-25(24)20-33(26-10-11-26)29(34)16-27-7-5-13-37-27/h8-9,15,21,24-27,31H,5-7,10-14,16-20H2,1-4H3/t24-,25-,27?/m0/s1
InChIKeyQWQRFSUNCNCBDH-MVAOMIMOSA-N
MW529.72 g/mol
LogP3.66
Rot. Bonds14

About N-[[(3S,4S)-4-[[cyclopropyl-[2-(oxolan-2-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide

N-[[(3S,4S)-4-[[cyclopropyl-[2-(oxolan-2-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide (PubChem CID 59512490) has the molecular formula C30H47N3O5 and a molecular weight of 529.72 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[[cyclopropyl-[2-(oxolan-2-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(3S,4S)-4-[[cyclopropyl-[2-(oxolan-2-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide
PubChem CID59512490
Molecular FormulaC30H47N3O5
Molecular Weight529.72 g/mol
Exact Mass529.35
IUPAC NameN-[[(3S,4S)-4-[[cyclopropyl-[2-(oxolan-2-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)CC2CCCO2)C2CC2)C(C)C)ccc1C
InChIInChI=1S/C30H47N3O5/c1-21(2)32(30(35)23-9-8-22(3)28(15-23)38-14-6-12-36-4)19-24-17-31-18-25(24)20-33(26-10-11-26)29(34)16-27-7-5-13-37-27/h8-9,15,21,24-27,31H,5-7,10-14,16-20H2,1-4H3/t24-,25-,27?/m0/s1
InChIKeyQWQRFSUNCNCBDH-MVAOMIMOSA-N
XLogP3.66
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.72
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-[[cyclopropyl-[2-(oxolan-2-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(3S,4S)-4-[[cyclopropyl-[2-(oxolan-2-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide (CID 59512490) is N-[[(3S,4S)-4-[[cyclopropyl-[2-(oxolan-2-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(3S,4S)-4-[[cyclopropyl-[2-(oxolan-2-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(3S,4S)-4-[[cyclopropyl-[2-(oxolan-2-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)CC2CCCO2)C2CC2)C(C)C)ccc1C.
What is the InChIKey of N-[[(3S,4S)-4-[[cyclopropyl-[2-(oxolan-2-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide?
The InChIKey is QWQRFSUNCNCBDH-MVAOMIMOSA-N. The full InChI is InChI=1S/C30H47N3O5/c1-21(2)32(30(35)23-9-8-22(3)28(15-23)38-14-6-12-36-4)19-24-17-31-18-25(24)20-33(26-10-11-26)29(34)16-27-7-5-13-37-27/h8-9,15,21,24-27,31H,5-7,10-14,16-20H2,1-4H3/t24-,25-,27?/m0/s1.
What are the key properties of N-[[(3S,4S)-4-[[cyclopropyl-[2-(oxolan-2-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide?
N-[[(3S,4S)-4-[[cyclopropyl-[2-(oxolan-2-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 529.72 g/mol, XLogP of 3.66, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-4-[[cyclopropyl-[2-(oxolan-2-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 59512490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).