(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

C50H60F2N10O10 — CID 167312400

IUPAC(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIInChI=1S/C50H60F2N10O10/c1-29(57-47(69)39(53)23-31-7-15-37(63)16-8-31)45(67)55-27-43(65)59-41(25-33-3-11-35(51)12-4-33)49(71)61-19-21-62(22-20-61)50(72)42(26-34-5-13-36(52)14-6-34)60-44(66)28-56-46(68)30(2)58-48(70)40(54)24-32-9-17-38(64)18-10-32/h3-18,29-30,39-42,63-64H,19-28,53-54H2,1-2H3,(H,55,67)(H,56,68)(H,57,69)(H,58,70)(H,59,65)(H,60,66)/t29-,30-,39+,40+,41+,42+/m1/s1
InChIKeyLMQSOODSIBTPIU-RZRNIWEDSA-N
MW999.09 g/mol
LogP-0.82
Rot. Bonds22

About (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 167312400) has the molecular formula C50H60F2N10O10 and a molecular weight of 999.09 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
PubChem CID167312400
Molecular FormulaC50H60F2N10O10
Molecular Weight999.09 g/mol
Exact Mass998.45
IUPAC Name(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIInChI=1S/C50H60F2N10O10/c1-29(57-47(69)39(53)23-31-7-15-37(63)16-8-31)45(67)55-27-43(65)59-41(25-33-3-11-35(51)12-4-33)49(71)61-19-21-62(22-20-61)50(72)42(26-34-5-13-36(52)14-6-34)60-44(66)28-56-46(68)30(2)58-48(70)40(54)24-32-9-17-38(64)18-10-32/h3-18,29-30,39-42,63-64H,19-28,53-54H2,1-2H3,(H,55,67)(H,56,68)(H,57,69)(H,58,70)(H,59,65)(H,60,66)/t29-,30-,39+,40+,41+,42+/m1/s1
InChIKeyLMQSOODSIBTPIU-RZRNIWEDSA-N
XLogP-0.82
TPSA307.72 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.09
LogP ≤ 5-0.82
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide with MolForge

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Related Compounds

(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 70475994
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]propan-2-yl]propanamide
CID 13342252
2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71352371
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]-methylamino]-4-methylsulfanylbutanamide
CID 12890020
methyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate
CID 3840758
(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[[(2R,3R)-4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-2,3-dihydroxybutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 10056823
(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoic acid
CID 54282054
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22652235
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
CID 70568931
(4S)-4-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 40806608
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 54361189
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 5487548

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (CID 167312400) is (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide is C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1.
What is the InChIKey of (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is LMQSOODSIBTPIU-RZRNIWEDSA-N. The full InChI is InChI=1S/C50H60F2N10O10/c1-29(57-47(69)39(53)23-31-7-15-37(63)16-8-31)45(67)55-27-43(65)59-41(25-33-3-11-35(51)12-4-33)49(71)61-19-21-62(22-20-61)50(72)42(26-34-5-13-36(52)14-6-34)60-44(66)28-56-46(68)30(2)58-48(70)40(54)24-32-9-17-38(64)18-10-32/h3-18,29-30,39-42,63-64H,19-28,53-54H2,1-2H3,(H,55,67)(H,56,68)(H,57,69)(H,58,70)(H,59,65)(H,60,66)/t29-,30-,39+,40+,41+,42+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 999.09 g/mol, XLogP of -0.82, 22 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 167312400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).