(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[4-(aminomethyl)phenyl]pentanamide

C65H88FN17O16 — CID 172634661

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[4-(aminomethyl)phenyl]pentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[4-(aminomethyl)phenyl]pentanamide (PubChem CID 172634661) has the molecular formula C65H88FN17O16 and a molecular weight of 1382.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[4-(aminomethyl)phenyl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[4-(aminomethyl)phenyl]pentanamide
• PubChem CID: 172634661
• Molecular Formula: C65H88FN17O16
• Molecular Weight: 1382.52 g/mol
• Exact Mass: 1381.66
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[4-(aminomethyl)phenyl]pentanamide
• SMILES: CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc1ccccc1F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1nn[nH]n1)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCc1ccc(CN)cc1)C(N)=O
• InChI: InChI=1S/C65H88FN17O16/c1-7-45(57(93)73-47(28-38-21-25-42(88)26-22-38)58(94)72-46(54(69)90)14-10-11-36-15-17-39(31-67)18-16-36)71-59(95)49(33-84)74-60(96)52(34(2)85)77-63(99)65(6,30-40-12-8-9-13-43(40)66)79-61(97)53(35(3)86)76-51(89)32-70-56(92)48(29-50-80-82-83-81-50)75-62(98)64(4,5)78-55(91)44(68)27-37-19-23-41(87)24-20-37/h8-9,12-13,15-26,34-35,44-49,52-53,84-88H,7,10-11,14,27-33,67-68H2,1-6H3,(H2,69,90)(H,70,92)(H,71,95)(H,72,94)(H,73,93)(H,74,96)(H,75,98)(H,76,89)(H,77,99)(H,78,91)(H,79,97)(H,80,81,82,83)/t34-,35-,44+,45+,46+,47+,48+,49+,52+,53+,65+/m1/s1
• InChIKey: QMYCDJSWKAMIKO-MTTUBFSKSA-N
• XLogP: -4.24
• TPSA: 541.74 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 38
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1382.52
LogP ≤ 5	-4.24
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[4-(aminomethyl)phenyl]pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[4-(aminomethyl)phenyl]pentanamide (CID 172634661) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[4-(aminomethyl)phenyl]pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[4-(aminomethyl)phenyl]pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[4-(aminomethyl)phenyl]pentanamide is CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc1ccccc1F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1nn[nH]n1)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCc1ccc(CN)cc1)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[4-(aminomethyl)phenyl]pentanamide?

The InChIKey is QMYCDJSWKAMIKO-MTTUBFSKSA-N. The full InChI is InChI=1S/C65H88FN17O16/c1-7-45(57(93)73-47(28-38-21-25-42(88)26-22-38)58(94)72-46(54(69)90)14-10-11-36-15-17-39(31-67)18-16-36)71-59(95)49(33-84)74-60(96)52(34(2)85)77-63(99)65(6,30-40-12-8-9-13-43(40)66)79-61(97)53(35(3)86)76-51(89)32-70-56(92)48(29-50-80-82-83-81-50)75-62(98)64(4,5)78-55(91)44(68)27-37-19-23-41(87)24-20-37/h8-9,12-13,15-26,34-35,44-49,52-53,84-88H,7,10-11,14,27-33,67-68H2,1-6H3,(H2,69,90)(H,70,92)(H,71,95)(H,72,94)(H,73,93)(H,74,96)(H,75,98)(H,76,89)(H,77,99)(H,78,91)(H,79,97)(H,80,81,82,83)/t34-,35-,44+,45+,46+,47+,48+,49+,52+,53+,65+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[4-(aminomethyl)phenyl]pentanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[4-(aminomethyl)phenyl]pentanamide has a molecular weight of 1382.52 g/mol, XLogP of -4.24, 38 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[4-(aminomethyl)phenyl]pentanamide is sourced from PubChem (CID 172634661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).