(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C87H109N17O16 — CID 155538365

IUPAC(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C87H109N17O16/c1-50(105)76(85(117)101-73(46-56-49-95-67-20-7-4-17-62(56)67)83(115)102-74(87(119)120)43-53-29-35-59(108)36-30-53)103-84(116)75-24-14-40-104(75)86(118)70(98-80(112)69(22-9-12-38-89)97-82(114)72(42-52-27-33-58(107)34-28-52)100-78(110)64(91)45-55-48-94-66-19-6-3-16-61(55)66)23-10-13-39-92-79(111)68(21-8-11-37-88)96-81(113)71(41-51-25-31-57(106)32-26-51)99-77(109)63(90)44-54-47-93-65-18-5-2-15-60(54)65/h2-7,15-20,25-36,47-50,63-64,68-76,93-95,105-108H,8-14,21-24,37-46,88-91H2,1H3,(H,92,111)(H,96,113)(H,97,114)(H,98,112)(H,99,109)(H,100,110)(H,101,117)(H,102,115)(H,103,116)(H,119,120)/t50-,63+,64+,68+,69+,70+,71+,72+,73+,74+,75+,76+/m1/s1
InChIKeyWXUCFWIEXOJROQ-KSOXJNRFSA-N
MW1648.93 g/mol
LogP2.54
Rot. Bonds45

About (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 155538365) has the molecular formula C87H109N17O16 and a molecular weight of 1648.93 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID155538365
Molecular FormulaC87H109N17O16
Molecular Weight1648.93 g/mol
Exact Mass1647.82
IUPAC Name(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C87H109N17O16/c1-50(105)76(85(117)101-73(46-56-49-95-67-20-7-4-17-62(56)67)83(115)102-74(87(119)120)43-53-29-35-59(108)36-30-53)103-84(116)75-24-14-40-104(75)86(118)70(98-80(112)69(22-9-12-38-89)97-82(114)72(42-52-27-33-58(107)34-28-52)100-78(110)64(91)45-55-48-94-66-19-6-3-16-61(55)66)23-10-13-39-92-79(111)68(21-8-11-37-88)96-81(113)71(41-51-25-31-57(106)32-26-51)99-77(109)63(90)44-54-47-93-65-18-5-2-15-60(54)65/h2-7,15-20,25-36,47-50,63-64,68-76,93-95,105-108H,8-14,21-24,37-46,88-91H2,1H3,(H,92,111)(H,96,113)(H,97,114)(H,98,112)(H,99,109)(H,100,110)(H,101,117)(H,102,115)(H,103,116)(H,119,120)/t50-,63+,64+,68+,69+,70+,71+,72+,73+,74+,75+,76+/m1/s1
InChIKeyWXUCFWIEXOJROQ-KSOXJNRFSA-N
XLogP2.54
TPSA551.88 Ų
H-Bond Donors21
H-Bond Acceptors19
Rotatable Bonds45
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001648.93
LogP ≤ 52.54
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 155538365) is (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is WXUCFWIEXOJROQ-KSOXJNRFSA-N. The full InChI is InChI=1S/C87H109N17O16/c1-50(105)76(85(117)101-73(46-56-49-95-67-20-7-4-17-62(56)67)83(115)102-74(87(119)120)43-53-29-35-59(108)36-30-53)103-84(116)75-24-14-40-104(75)86(118)70(98-80(112)69(22-9-12-38-89)97-82(114)72(42-52-27-33-58(107)34-28-52)100-78(110)64(91)45-55-48-94-66-19-6-3-16-61(55)66)23-10-13-39-92-79(111)68(21-8-11-37-88)96-81(113)71(41-51-25-31-57(106)32-26-51)99-77(109)63(90)44-54-47-93-65-18-5-2-15-60(54)65/h2-7,15-20,25-36,47-50,63-64,68-76,93-95,105-108H,8-14,21-24,37-46,88-91H2,1H3,(H,92,111)(H,96,113)(H,97,114)(H,98,112)(H,99,109)(H,100,110)(H,101,117)(H,102,115)(H,103,116)(H,119,120)/t50-,63+,64+,68+,69+,70+,71+,72+,73+,74+,75+,76+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1648.93 g/mol, XLogP of 2.54, 45 rotatable bonds, 21 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 155538365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).