methyl N-[(2S)-1-[[(2S)-6-(dipropylamino)-1-oxo-1-[[2-oxo-2-[(2-oxo-3-phenylpropyl)amino]ethyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C30H49N5O6 — CID 176887544

IUPACmethyl N-[(2S)-1-[[(2S)-6-(dipropylamino)-1-oxo-1-[[2-oxo-2-[(2-oxo-3-phenylpropyl)amino]ethyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCN(CCC)CCCC[C@H](NC(=O)[C@@H](NC(=O)OC)C(C)C)C(=O)NCC(=O)NCC(=O)Cc1ccccc1
InChIInChI=1S/C30H49N5O6/c1-6-16-35(17-7-2)18-12-11-15-25(33-29(39)27(22(3)4)34-30(40)41-5)28(38)32-21-26(37)31-20-24(36)19-23-13-9-8-10-14-23/h8-10,13-14,22,25,27H,6-7,11-12,15-21H2,1-5H3,(H,31,37)(H,32,38)(H,33,39)(H,34,40)/t25-,27-/m0/s1
InChIKeyBJIQDISTNYMYFV-BDYUSTAISA-N
MW575.75 g/mol
LogP2.19
Rot. Bonds20

About methyl N-[(2S)-1-[[(2S)-6-(dipropylamino)-1-oxo-1-[[2-oxo-2-[(2-oxo-3-phenylpropyl)amino]ethyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S)-6-(dipropylamino)-1-oxo-1-[[2-oxo-2-[(2-oxo-3-phenylpropyl)amino]ethyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 176887544) has the molecular formula C30H49N5O6 and a molecular weight of 575.75 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S)-6-(dipropylamino)-1-oxo-1-[[2-oxo-2-[(2-oxo-3-phenylpropyl)amino]ethyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(2S)-6-(dipropylamino)-1-oxo-1-[[2-oxo-2-[(2-oxo-3-phenylpropyl)amino]ethyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID176887544
Molecular FormulaC30H49N5O6
Molecular Weight575.75 g/mol
Exact Mass575.37
IUPAC Namemethyl N-[(2S)-1-[[(2S)-6-(dipropylamino)-1-oxo-1-[[2-oxo-2-[(2-oxo-3-phenylpropyl)amino]ethyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCN(CCC)CCCC[C@H](NC(=O)[C@@H](NC(=O)OC)C(C)C)C(=O)NCC(=O)NCC(=O)Cc1ccccc1
InChIInChI=1S/C30H49N5O6/c1-6-16-35(17-7-2)18-12-11-15-25(33-29(39)27(22(3)4)34-30(40)41-5)28(38)32-21-26(37)31-20-24(36)19-23-13-9-8-10-14-23/h8-10,13-14,22,25,27H,6-7,11-12,15-21H2,1-5H3,(H,31,37)(H,32,38)(H,33,39)(H,34,40)/t25-,27-/m0/s1
InChIKeyBJIQDISTNYMYFV-BDYUSTAISA-N
XLogP2.19
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.75
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[[(2S)-6-(dipropylamino)-1-oxo-1-[[2-oxo-2-[(2-oxo-3-phenylpropyl)amino]ethyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

CID 174022615
CID 174022615
(2S)-6-(dibutylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide
CID 171408305
3-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-[(2-phenylacetyl)amino]butanamide
CID 84941976
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841
N-[2-(ethylamino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 17471911
2-[[[2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 170589997
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexanoic acid
CID 10737503
2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid
CID 70914794
(2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 90419450
methyl 2-[[2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetate
CID 98141613
(2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid
CID 40551618
CID 89011011
CID 89011011

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S)-6-(dipropylamino)-1-oxo-1-[[2-oxo-2-[(2-oxo-3-phenylpropyl)amino]ethyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(2S)-6-(dipropylamino)-1-oxo-1-[[2-oxo-2-[(2-oxo-3-phenylpropyl)amino]ethyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 176887544) is methyl N-[(2S)-1-[[(2S)-6-(dipropylamino)-1-oxo-1-[[2-oxo-2-[(2-oxo-3-phenylpropyl)amino]ethyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(2S)-6-(dipropylamino)-1-oxo-1-[[2-oxo-2-[(2-oxo-3-phenylpropyl)amino]ethyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(2S)-6-(dipropylamino)-1-oxo-1-[[2-oxo-2-[(2-oxo-3-phenylpropyl)amino]ethyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCN(CCC)CCCC[C@H](NC(=O)[C@@H](NC(=O)OC)C(C)C)C(=O)NCC(=O)NCC(=O)Cc1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[[(2S)-6-(dipropylamino)-1-oxo-1-[[2-oxo-2-[(2-oxo-3-phenylpropyl)amino]ethyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BJIQDISTNYMYFV-BDYUSTAISA-N. The full InChI is InChI=1S/C30H49N5O6/c1-6-16-35(17-7-2)18-12-11-15-25(33-29(39)27(22(3)4)34-30(40)41-5)28(38)32-21-26(37)31-20-24(36)19-23-13-9-8-10-14-23/h8-10,13-14,22,25,27H,6-7,11-12,15-21H2,1-5H3,(H,31,37)(H,32,38)(H,33,39)(H,34,40)/t25-,27-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(2S)-6-(dipropylamino)-1-oxo-1-[[2-oxo-2-[(2-oxo-3-phenylpropyl)amino]ethyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[[(2S)-6-(dipropylamino)-1-oxo-1-[[2-oxo-2-[(2-oxo-3-phenylpropyl)amino]ethyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 575.75 g/mol, XLogP of 2.19, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(2S)-6-(dipropylamino)-1-oxo-1-[[2-oxo-2-[(2-oxo-3-phenylpropyl)amino]ethyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 176887544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).