N-[[(3S,4S)-4-(3H-benzimidazol-5-ylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C27H37N5O4 — CID 118727804

IUPACN-[[(3S,4S)-4-(3H-benzimidazol-5-ylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Nc2ccc3nc[nH]c3c2)C(C)C)ccc1OC
InChIInChI=1S/C27H37N5O4/c1-18(2)32(27(33)19-6-9-25(35-4)26(12-19)36-11-5-10-34-3)16-20-14-28-15-24(20)31-21-7-8-22-23(13-21)30-17-29-22/h6-9,12-13,17-18,20,24,28,31H,5,10-11,14-16H2,1-4H3,(H,29,30)/t20-,24+/m0/s1
InChIKeyFZJFCJHZKBIQOH-GBXCKJPGSA-N
MW495.62 g/mol
LogP3.54
Rot. Bonds12

About N-[[(3S,4S)-4-(3H-benzimidazol-5-ylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

N-[[(3S,4S)-4-(3H-benzimidazol-5-ylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 118727804) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is N-[[(3S,4S)-4-(3H-benzimidazol-5-ylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(3S,4S)-4-(3H-benzimidazol-5-ylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
PubChem CID118727804
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC NameN-[[(3S,4S)-4-(3H-benzimidazol-5-ylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Nc2ccc3nc[nH]c3c2)C(C)C)ccc1OC
InChIInChI=1S/C27H37N5O4/c1-18(2)32(27(33)19-6-9-25(35-4)26(12-19)36-11-5-10-34-3)16-20-14-28-15-24(20)31-21-7-8-22-23(13-21)30-17-29-22/h6-9,12-13,17-18,20,24,28,31H,5,10-11,14-16H2,1-4H3,(H,29,30)/t20-,24+/m0/s1
InChIKeyFZJFCJHZKBIQOH-GBXCKJPGSA-N
XLogP3.54
TPSA100.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(3H-benzimidazol-5-ylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(3S,4S)-4-(3H-benzimidazol-5-ylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 118727804) is N-[[(3S,4S)-4-(3H-benzimidazol-5-ylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(3S,4S)-4-(3H-benzimidazol-5-ylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(3S,4S)-4-(3H-benzimidazol-5-ylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Nc2ccc3nc[nH]c3c2)C(C)C)ccc1OC.
What is the InChIKey of N-[[(3S,4S)-4-(3H-benzimidazol-5-ylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The InChIKey is FZJFCJHZKBIQOH-GBXCKJPGSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-18(2)32(27(33)19-6-9-25(35-4)26(12-19)36-11-5-10-34-3)16-20-14-28-15-24(20)31-21-7-8-22-23(13-21)30-17-29-22/h6-9,12-13,17-18,20,24,28,31H,5,10-11,14-16H2,1-4H3,(H,29,30)/t20-,24+/m0/s1.
What are the key properties of N-[[(3S,4S)-4-(3H-benzimidazol-5-ylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
N-[[(3S,4S)-4-(3H-benzimidazol-5-ylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 495.62 g/mol, XLogP of 3.54, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-4-(3H-benzimidazol-5-ylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 118727804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).