N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

C33H46N4O6 — CID 158169912

IUPACN-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

SMILESCC[C@H](NC(=O)c1cc(CN2CCOCC2)on1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C1(C)CC1

InChIInChI=1S/C33H46N4O6/c1-5-26(34-32(41)28-20-25(43-36-28)21-37-13-15-42-16-14-37)29(38)19-24(18-23-9-7-6-8-10-23)31(40)35-27(17-22(2)3)30(39)33(4)11-12-33/h6-10,20,22,24,26-27H,5,11-19,21H2,1-4H3,(H,34,41)(H,35,40)/t24-,26+,27+/m1/s1

InChIKeyJGHQVNDIYFONEW-STXQHDJLSA-N

MW594.75 g/mol

LogP3.73

Rot. Bonds16

About N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide (PubChem CID 158169912) has the molecular formula C33H46N4O6 and a molecular weight of 594.75 g/mol. Its IUPAC name is N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name	N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
PubChem CID	158169912
Molecular Formula	C33H46N4O6
Molecular Weight	594.75 g/mol
Exact Mass	594.34
IUPAC Name	N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
SMILES	CC[C@H](NC(=O)c1cc(CN2CCOCC2)on1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C1(C)CC1
InChI	InChI=1S/C33H46N4O6/c1-5-26(34-32(41)28-20-25(43-36-28)21-37-13-15-42-16-14-37)29(38)19-24(18-23-9-7-6-8-10-23)31(40)35-27(17-22(2)3)30(39)33(4)11-12-33/h6-10,20,22,24,26-27H,5,11-19,21H2,1-4H3,(H,34,41)(H,35,40)/t24-,26+,27+/m1/s1
InChIKey	JGHQVNDIYFONEW-STXQHDJLSA-N
XLogP	3.73
TPSA	130.84 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	16
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.75
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide (CID 158169912) is N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide is CC[C@H](NC(=O)c1cc(CN2CCOCC2)on1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C1(C)CC1.

What is the InChIKey of N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?

The InChIKey is JGHQVNDIYFONEW-STXQHDJLSA-N. The full InChI is InChI=1S/C33H46N4O6/c1-5-26(34-32(41)28-20-25(43-36-28)21-37-13-15-42-16-14-37)29(38)19-24(18-23-9-7-6-8-10-23)31(40)35-27(17-22(2)3)30(39)33(4)11-12-33/h6-10,20,22,24,26-27H,5,11-19,21H2,1-4H3,(H,34,41)(H,35,40)/t24-,26+,27+/m1/s1.

What are the key properties of N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?

N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 594.75 g/mol, XLogP of 3.73, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 158169912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).