(2S,5R)-3-amino-5-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-N,3-dimethyl-6-naphthalen-2-yl-4-oxo-2-(thiophen-2-ylmethyl)hexanamide

C34H47N5O3S — CID 70879300

IUPAC(2S,5R)-3-amino-5-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-N,3-dimethyl-6-naphthalen-2-yl-4-oxo-2-(thiophen-2-ylmethyl)hexanamide
SMILESCN(C(=O)/C=C/CC(C)(C)N)[C@H](Cc1ccc2ccccc2c1)C(=O)C(C)(N)[C@H](Cc1cccs1)C(=O)N(C)C(C)(C)N
InChIInChI=1S/C34H47N5O3S/c1-32(2,35)18-10-15-29(40)38(6)28(21-23-16-17-24-12-8-9-13-25(24)20-23)30(41)34(5,37)27(22-26-14-11-19-43-26)31(42)39(7)33(3,4)36/h8-17,19-20,27-28H,18,21-22,35-37H2,1-7H3/b15-10+/t27-,28-,34?/m1/s1
InChIKeyMGQVMRIVDQDWHX-GQGRKKRZSA-N
MW605.85 g/mol
LogP4.25
Rot. Bonds13

About (2S,5R)-3-amino-5-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-N,3-dimethyl-6-naphthalen-2-yl-4-oxo-2-(thiophen-2-ylmethyl)hexanamide

(2S,5R)-3-amino-5-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-N,3-dimethyl-6-naphthalen-2-yl-4-oxo-2-(thiophen-2-ylmethyl)hexanamide (PubChem CID 70879300) has the molecular formula C34H47N5O3S and a molecular weight of 605.85 g/mol. Its IUPAC name is (2S,5R)-3-amino-5-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-N,3-dimethyl-6-naphthalen-2-yl-4-oxo-2-(thiophen-2-ylmethyl)hexanamide.

Molecular Properties

Compound Name(2S,5R)-3-amino-5-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-N,3-dimethyl-6-naphthalen-2-yl-4-oxo-2-(thiophen-2-ylmethyl)hexanamide
PubChem CID70879300
Molecular FormulaC34H47N5O3S
Molecular Weight605.85 g/mol
Exact Mass605.34
IUPAC Name(2S,5R)-3-amino-5-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-N,3-dimethyl-6-naphthalen-2-yl-4-oxo-2-(thiophen-2-ylmethyl)hexanamide
SMILESCN(C(=O)/C=C/CC(C)(C)N)[C@H](Cc1ccc2ccccc2c1)C(=O)C(C)(N)[C@H](Cc1cccs1)C(=O)N(C)C(C)(C)N
InChIInChI=1S/C34H47N5O3S/c1-32(2,35)18-10-15-29(40)38(6)28(21-23-16-17-24-12-8-9-13-25(24)20-23)30(41)34(5,37)27(22-26-14-11-19-43-26)31(42)39(7)33(3,4)36/h8-17,19-20,27-28H,18,21-22,35-37H2,1-7H3/b15-10+/t27-,28-,34?/m1/s1
InChIKeyMGQVMRIVDQDWHX-GQGRKKRZSA-N
XLogP4.25
TPSA135.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.85
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3-amino-5-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-N,3-dimethyl-6-naphthalen-2-yl-4-oxo-2-(thiophen-2-ylmethyl)hexanamide?
The IUPAC name of (2S,5R)-3-amino-5-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-N,3-dimethyl-6-naphthalen-2-yl-4-oxo-2-(thiophen-2-ylmethyl)hexanamide (CID 70879300) is (2S,5R)-3-amino-5-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-N,3-dimethyl-6-naphthalen-2-yl-4-oxo-2-(thiophen-2-ylmethyl)hexanamide.
What is the SMILES notation for (2S,5R)-3-amino-5-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-N,3-dimethyl-6-naphthalen-2-yl-4-oxo-2-(thiophen-2-ylmethyl)hexanamide?
The canonical SMILES for (2S,5R)-3-amino-5-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-N,3-dimethyl-6-naphthalen-2-yl-4-oxo-2-(thiophen-2-ylmethyl)hexanamide is CN(C(=O)/C=C/CC(C)(C)N)[C@H](Cc1ccc2ccccc2c1)C(=O)C(C)(N)[C@H](Cc1cccs1)C(=O)N(C)C(C)(C)N.
What is the InChIKey of (2S,5R)-3-amino-5-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-N,3-dimethyl-6-naphthalen-2-yl-4-oxo-2-(thiophen-2-ylmethyl)hexanamide?
The InChIKey is MGQVMRIVDQDWHX-GQGRKKRZSA-N. The full InChI is InChI=1S/C34H47N5O3S/c1-32(2,35)18-10-15-29(40)38(6)28(21-23-16-17-24-12-8-9-13-25(24)20-23)30(41)34(5,37)27(22-26-14-11-19-43-26)31(42)39(7)33(3,4)36/h8-17,19-20,27-28H,18,21-22,35-37H2,1-7H3/b15-10+/t27-,28-,34?/m1/s1.
What are the key properties of (2S,5R)-3-amino-5-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-N,3-dimethyl-6-naphthalen-2-yl-4-oxo-2-(thiophen-2-ylmethyl)hexanamide?
(2S,5R)-3-amino-5-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-N,3-dimethyl-6-naphthalen-2-yl-4-oxo-2-(thiophen-2-ylmethyl)hexanamide has a molecular weight of 605.85 g/mol, XLogP of 4.25, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3-amino-5-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-N,3-dimethyl-6-naphthalen-2-yl-4-oxo-2-(thiophen-2-ylmethyl)hexanamide is sourced from PubChem (CID 70879300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).