(2R)-2-amino-6-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-6-oxohexanoic acid

C48H59N9O10S — CID 121255371

IUPAC(2R)-2-amino-6-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-6-oxohexanoic acid
SMILESCOc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCN1CCN(C(=O)CCC[C@@H](N)C(=O)O)CC1
InChIInChI=1S/C48H59N9O10S/c1-48(2,3)30-26-38(44(66-5)39(27-30)55-68(6,63)64)54-47(62)53-37-16-17-40(34-11-8-7-10-33(34)37)67-32-18-19-50-42(29-32)52-31-14-15-35(41(28-31)65-4)45(59)51-20-21-56-22-24-57(25-23-56)43(58)13-9-12-36(49)46(60)61/h7-8,10-11,14-19,26-29,36,55H,9,12-13,20-25,49H2,1-6H3,(H,50,52)(H,51,59)(H,60,61)(H2,53,54,62)/t36-/m1/s1
InChIKeySFNDQKSNTIZQLP-PSXMRANNSA-N
MW954.12 g/mol
LogP6.56
Rot. Bonds19

About (2R)-2-amino-6-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-6-oxohexanoic acid

(2R)-2-amino-6-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-6-oxohexanoic acid (PubChem CID 121255371) has the molecular formula C48H59N9O10S and a molecular weight of 954.12 g/mol. Its IUPAC name is (2R)-2-amino-6-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-6-oxohexanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-6-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-6-oxohexanoic acid
PubChem CID121255371
Molecular FormulaC48H59N9O10S
Molecular Weight954.12 g/mol
Exact Mass953.41
IUPAC Name(2R)-2-amino-6-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-6-oxohexanoic acid
SMILESCOc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCN1CCN(C(=O)CCC[C@@H](N)C(=O)O)CC1
InChIInChI=1S/C48H59N9O10S/c1-48(2,3)30-26-38(44(66-5)39(27-30)55-68(6,63)64)54-47(62)53-37-16-17-40(34-11-8-7-10-33(34)37)67-32-18-19-50-42(29-32)52-31-14-15-35(41(28-31)65-4)45(59)51-20-21-56-22-24-57(25-23-56)43(58)13-9-12-36(49)46(60)61/h7-8,10-11,14-19,26-29,36,55H,9,12-13,20-25,49H2,1-6H3,(H,50,52)(H,51,59)(H,60,61)(H2,53,54,62)/t36-/m1/s1
InChIKeySFNDQKSNTIZQLP-PSXMRANNSA-N
XLogP6.56
TPSA255.88 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500954.12
LogP ≤ 56.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze (2R)-2-amino-6-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-6-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-4-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoic acid
CID 121255518
(2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(methylamino)-5-oxopentanoic acid
CID 121255227
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 121255568
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1,4-oxazepan-4-yl)propyl]benzamide
CID 121255528
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-methoxybenzamide
CID 121255293
(2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(dimethylamino)-5-oxopentanoic acid
CID 141485606
4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethylamino]-4-oxobutanoic acid
CID 121255402
3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid
CID 121255589
4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(4-morpholin-4-ylbutyl)benzamide
CID 163793452
4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 145054558
4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]benzamide
CID 141485536
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide
CID 121255406

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-6-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-6-oxohexanoic acid?
The IUPAC name of (2R)-2-amino-6-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-6-oxohexanoic acid (CID 121255371) is (2R)-2-amino-6-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-6-oxohexanoic acid.
What is the SMILES notation for (2R)-2-amino-6-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-6-oxohexanoic acid?
The canonical SMILES for (2R)-2-amino-6-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-6-oxohexanoic acid is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCN1CCN(C(=O)CCC[C@@H](N)C(=O)O)CC1.
What is the InChIKey of (2R)-2-amino-6-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-6-oxohexanoic acid?
The InChIKey is SFNDQKSNTIZQLP-PSXMRANNSA-N. The full InChI is InChI=1S/C48H59N9O10S/c1-48(2,3)30-26-38(44(66-5)39(27-30)55-68(6,63)64)54-47(62)53-37-16-17-40(34-11-8-7-10-33(34)37)67-32-18-19-50-42(29-32)52-31-14-15-35(41(28-31)65-4)45(59)51-20-21-56-22-24-57(25-23-56)43(58)13-9-12-36(49)46(60)61/h7-8,10-11,14-19,26-29,36,55H,9,12-13,20-25,49H2,1-6H3,(H,50,52)(H,51,59)(H,60,61)(H2,53,54,62)/t36-/m1/s1.
What are the key properties of (2R)-2-amino-6-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-6-oxohexanoic acid?
(2R)-2-amino-6-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-6-oxohexanoic acid has a molecular weight of 954.12 g/mol, XLogP of 6.56, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-6-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-6-oxohexanoic acid is sourced from PubChem (CID 121255371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).