(2R)-2,6-diamino-N-[(2S,9S)-9,13-diamino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-1,8-dioxotridecan-2-yl]hexanamide

C45H66N6O7 — CID 58079717

IUPAC(2R)-2,6-diamino-N-[(2S,9S)-9,13-diamino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-1,8-dioxotridecan-2-yl]hexanamide
SMILESCOc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCCCCC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](N)CCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H66N6O7/c1-56-37-23-19-33(20-24-37)45(32-13-5-3-6-14-32,34-21-25-38(57-2)26-22-34)58-31-35-29-36(52)30-51(35)44(55)41(50-43(54)40(49)16-10-12-28-47)17-7-4-8-18-42(53)39(48)15-9-11-27-46/h3,5-6,13-14,19-26,35-36,39-41,52H,4,7-12,15-18,27-31,46-49H2,1-2H3,(H,50,54)/t35-,36+,39-,40+,41-/m0/s1
InChIKeyRLNSCUJFLLYLCX-LGVLROPISA-N
MW803.06 g/mol
LogP3.89
Rot. Bonds26

About (2R)-2,6-diamino-N-[(2S,9S)-9,13-diamino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-1,8-dioxotridecan-2-yl]hexanamide

(2R)-2,6-diamino-N-[(2S,9S)-9,13-diamino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-1,8-dioxotridecan-2-yl]hexanamide (PubChem CID 58079717) has the molecular formula C45H66N6O7 and a molecular weight of 803.06 g/mol. Its IUPAC name is (2R)-2,6-diamino-N-[(2S,9S)-9,13-diamino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-1,8-dioxotridecan-2-yl]hexanamide.

Molecular Properties

Compound Name(2R)-2,6-diamino-N-[(2S,9S)-9,13-diamino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-1,8-dioxotridecan-2-yl]hexanamide
PubChem CID58079717
Molecular FormulaC45H66N6O7
Molecular Weight803.06 g/mol
Exact Mass802.50
IUPAC Name(2R)-2,6-diamino-N-[(2S,9S)-9,13-diamino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-1,8-dioxotridecan-2-yl]hexanamide
SMILESCOc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCCCCC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](N)CCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H66N6O7/c1-56-37-23-19-33(20-24-37)45(32-13-5-3-6-14-32,34-21-25-38(57-2)26-22-34)58-31-35-29-36(52)30-51(35)44(55)41(50-43(54)40(49)16-10-12-28-47)17-7-4-8-18-42(53)39(48)15-9-11-27-46/h3,5-6,13-14,19-26,35-36,39-41,52H,4,7-12,15-18,27-31,46-49H2,1-2H3,(H,50,54)/t35-,36+,39-,40+,41-/m0/s1
InChIKeyRLNSCUJFLLYLCX-LGVLROPISA-N
XLogP3.89
TPSA218.48 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.06
LogP ≤ 53.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R)-2,6-diamino-N-[(2S,9S)-9,13-diamino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-1,8-dioxotridecan-2-yl]hexanamide with MolForge

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Related Compounds

(2S)-2,6-diamino-N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide
CID 118248988
6-amino-1-[(2S,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 118963310
6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 67961688
6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;ethane
CID 91121752
N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(hex-5-ynoylamino)-6-oxohexyl]hex-5-ynamide
CID 118248995
1-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione
CID 159837849
1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione
CID 157098843
10-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-10-oxodecanal
CID 176754653
6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;13-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tridecane-1,8-dione;5-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl N-[(2S)-1-[[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]carbamate;benzyl N-(6-hydroxyhexyl)carbamate;deuterio(fluoro)methane;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane
CID 162015615
1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-perylen-3-ylethanone
CID 15868042
(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide
CID 157486405
9H-fluoren-9-yl N-[(2S)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 171725202

Frequently Asked Questions

What is the IUPAC name of (2R)-2,6-diamino-N-[(2S,9S)-9,13-diamino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-1,8-dioxotridecan-2-yl]hexanamide?
The IUPAC name of (2R)-2,6-diamino-N-[(2S,9S)-9,13-diamino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-1,8-dioxotridecan-2-yl]hexanamide (CID 58079717) is (2R)-2,6-diamino-N-[(2S,9S)-9,13-diamino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-1,8-dioxotridecan-2-yl]hexanamide.
What is the SMILES notation for (2R)-2,6-diamino-N-[(2S,9S)-9,13-diamino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-1,8-dioxotridecan-2-yl]hexanamide?
The canonical SMILES for (2R)-2,6-diamino-N-[(2S,9S)-9,13-diamino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-1,8-dioxotridecan-2-yl]hexanamide is COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCCCCC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](N)CCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2R)-2,6-diamino-N-[(2S,9S)-9,13-diamino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-1,8-dioxotridecan-2-yl]hexanamide?
The InChIKey is RLNSCUJFLLYLCX-LGVLROPISA-N. The full InChI is InChI=1S/C45H66N6O7/c1-56-37-23-19-33(20-24-37)45(32-13-5-3-6-14-32,34-21-25-38(57-2)26-22-34)58-31-35-29-36(52)30-51(35)44(55)41(50-43(54)40(49)16-10-12-28-47)17-7-4-8-18-42(53)39(48)15-9-11-27-46/h3,5-6,13-14,19-26,35-36,39-41,52H,4,7-12,15-18,27-31,46-49H2,1-2H3,(H,50,54)/t35-,36+,39-,40+,41-/m0/s1.
What are the key properties of (2R)-2,6-diamino-N-[(2S,9S)-9,13-diamino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-1,8-dioxotridecan-2-yl]hexanamide?
(2R)-2,6-diamino-N-[(2S,9S)-9,13-diamino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-1,8-dioxotridecan-2-yl]hexanamide has a molecular weight of 803.06 g/mol, XLogP of 3.89, 26 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,6-diamino-N-[(2S,9S)-9,13-diamino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-1,8-dioxotridecan-2-yl]hexanamide is sourced from PubChem (CID 58079717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).