N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide

C27H30N6O4S — CID 19081080

IUPACN-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide
SMILES[H]/N=C(\N)N1CCOC(CNC(=O)C(Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C27H30N6O4S/c28-27(29)33-11-12-37-21(17-33)16-31-26(34)25(14-20-15-30-24-8-4-3-7-23(20)24)32-38(35,36)22-10-9-18-5-1-2-6-19(18)13-22/h1-10,13,15,21,25,30,32H,11-12,14,16-17H2,(H3,28,29)(H,31,34)
InChIKeyBLCQGMIZZVLTDR-UHFFFAOYSA-N
MW534.64 g/mol
LogP1.92
Rot. Bonds8

About N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide

N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide (PubChem CID 19081080) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide
PubChem CID19081080
Molecular FormulaC27H30N6O4S
Molecular Weight534.64 g/mol
Exact Mass534.20
IUPAC NameN-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide
SMILES[H]/N=C(\N)N1CCOC(CNC(=O)C(Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C27H30N6O4S/c28-27(29)33-11-12-37-21(17-33)16-31-26(34)25(14-20-15-30-24-8-4-3-7-23(20)24)32-38(35,36)22-10-9-18-5-1-2-6-19(18)13-22/h1-10,13,15,21,25,30,32H,11-12,14,16-17H2,(H3,28,29)(H,31,34)
InChIKeyBLCQGMIZZVLTDR-UHFFFAOYSA-N
XLogP1.92
TPSA153.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid
CID 70046872
(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride
CID 45261837
N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-[(6-hydroxynaphthalen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 19080956
(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide
CID 54242522
(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide;hydrochloride
CID 70048757
(3S)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanamide;hydrochloride
CID 70049357
(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-1-ylsulfonylamino)propanamide;hydrochloride
CID 70046741
(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride
CID 70049296
3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 142635284
(2R)-3-(4-aminophenyl)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid
CID 22848534
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
CID 2109238
4-chloro-N-[3-(1H-indol-3-yl)-1-(2-methylmorpholin-4-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 42889070

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide?
The IUPAC name of N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide (CID 19081080) is N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide.
What is the SMILES notation for N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide?
The canonical SMILES for N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide is [H]/N=C(\N)N1CCOC(CNC(=O)C(Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1.
What is the InChIKey of N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide?
The InChIKey is BLCQGMIZZVLTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c28-27(29)33-11-12-37-21(17-33)16-31-26(34)25(14-20-15-30-24-8-4-3-7-23(20)24)32-38(35,36)22-10-9-18-5-1-2-6-19(18)13-22/h1-10,13,15,21,25,30,32H,11-12,14,16-17H2,(H3,28,29)(H,31,34).
What are the key properties of N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide?
N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide has a molecular weight of 534.64 g/mol, XLogP of 1.92, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide is sourced from PubChem (CID 19081080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).