(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

C59H72ClN11O9 — CID 10373997

IUPAC(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
SMILESCC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(Cl)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIInChI=1S/C59H72ClN11O9/c1-33(2)51(59(80)66-35(4)53(74)68-48(52(63)73)30-38-16-21-39-11-5-6-12-40(39)27-38)71-56(77)47(15-9-10-26-61)67-58(79)50(31-41-32-64-46-14-8-7-13-44(41)46)70-57(78)49(29-37-19-24-43(72)25-20-37)69-54(75)34(3)65-55(76)45(62)28-36-17-22-42(60)23-18-36/h5-8,11-14,16-25,27,32-35,45,47-51,64,72H,9-10,15,26,28-31,61-62H2,1-4H3,(H2,63,73)(H,65,76)(H,66,80)(H,67,79)(H,68,74)(H,69,75)(H,70,78)(H,71,77)/t34-,35-,45+,47-,48-,49-,50+,51-/m0/s1
InChIKeyUXTCIWGYEQVTJQ-CBGUJNBGSA-N
MW1114.75 g/mol
LogP2.98
Rot. Bonds28

About (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (PubChem CID 10373997) has the molecular formula C59H72ClN11O9 and a molecular weight of 1114.75 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
PubChem CID10373997
Molecular FormulaC59H72ClN11O9
Molecular Weight1114.75 g/mol
Exact Mass1113.52
IUPAC Name(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
SMILESCC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(Cl)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIInChI=1S/C59H72ClN11O9/c1-33(2)51(59(80)66-35(4)53(74)68-48(52(63)73)30-38-16-21-39-11-5-6-12-40(39)27-38)71-56(77)47(15-9-10-26-61)67-58(79)50(31-41-32-64-46-14-8-7-13-44(41)46)70-57(78)49(29-37-19-24-43(72)25-20-37)69-54(75)34(3)65-55(76)45(62)28-36-17-22-42(60)23-18-36/h5-8,11-14,16-25,27,32-35,45,47-51,64,72H,9-10,15,26,28-31,61-62H2,1-4H3,(H2,63,73)(H,65,76)(H,66,80)(H,67,79)(H,68,74)(H,69,75)(H,70,78)(H,71,77)/t34-,35-,45+,47-,48-,49-,50+,51-/m0/s1
InChIKeyUXTCIWGYEQVTJQ-CBGUJNBGSA-N
XLogP2.98
TPSA334.85 Ų
H-Bond Donors12
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.75
LogP ≤ 52.98
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?
The IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (CID 10373997) is (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(Cl)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O.
What is the InChIKey of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?
The InChIKey is UXTCIWGYEQVTJQ-CBGUJNBGSA-N. The full InChI is InChI=1S/C59H72ClN11O9/c1-33(2)51(59(80)66-35(4)53(74)68-48(52(63)73)30-38-16-21-39-11-5-6-12-40(39)27-38)71-56(77)47(15-9-10-26-61)67-58(79)50(31-41-32-64-46-14-8-7-13-44(41)46)70-57(78)49(29-37-19-24-43(72)25-20-37)69-54(75)34(3)65-55(76)45(62)28-36-17-22-42(60)23-18-36/h5-8,11-14,16-25,27,32-35,45,47-51,64,72H,9-10,15,26,28-31,61-62H2,1-4H3,(H2,63,73)(H,65,76)(H,66,80)(H,67,79)(H,68,74)(H,69,75)(H,70,78)(H,71,77)/t34-,35-,45+,47-,48-,49-,50+,51-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide has a molecular weight of 1114.75 g/mol, XLogP of 2.98, 28 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 10373997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).