Glu-Trp-Pro-Arg-Pro-Gln-Ile-Pro-Pro

C53H78N14O13 — CID 44346192

IUPAC(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCC(=O)O)N
InChIInChI=1S/C53H78N14O13/c1-3-29(2)43(51(78)66-25-9-16-39(66)50(77)67-26-10-17-40(67)52(79)80)63-45(72)34(19-20-41(55)68)60-46(73)37-14-7-23-64(37)48(75)35(13-6-22-58-53(56)57)61-47(74)38-15-8-24-65(38)49(76)36(62-44(71)32(54)18-21-42(69)70)27-30-28-59-33-12-5-4-11-31(30)33/h4-5,11-12,28-29,32,34-40,43,59H,3,6-10,13-27,54H2,1-2H3,(H2,55,68)(H,60,73)(H,61,74)(H,62,71)(H,63,72)(H,69,70)(H,79,80)(H4,56,57,58)/t29-,32-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1
InChIKeyRDZJYRCUGADIDN-AXPLDACSSA-N
MW1119.30 g/mol
LogP-3.60
Rot. Bonds27

About Glu-Trp-Pro-Arg-Pro-Gln-Ile-Pro-Pro

Glu-Trp-Pro-Arg-Pro-Gln-Ile-Pro-Pro (PubChem CID 44346192) has the molecular formula C53H78N14O13 and a molecular weight of 1119.30 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound NameGlu-Trp-Pro-Arg-Pro-Gln-Ile-Pro-Pro
PubChem CID44346192
Molecular FormulaC53H78N14O13
Molecular Weight1119.30 g/mol
Exact Mass1118.59
IUPAC Name(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCC(=O)O)N
InChIInChI=1S/C53H78N14O13/c1-3-29(2)43(51(78)66-25-9-16-39(66)50(77)67-26-10-17-40(67)52(79)80)63-45(72)34(19-20-41(55)68)60-46(73)37-14-7-23-64(37)48(75)35(13-6-22-58-53(56)57)61-47(74)38-15-8-24-65(38)49(76)36(62-44(71)32(54)18-21-42(69)70)27-30-28-59-33-12-5-4-11-31(30)33/h4-5,11-12,28-29,32,34-40,43,59H,3,6-10,13-27,54H2,1-2H3,(H2,55,68)(H,60,73)(H,61,74)(H,62,71)(H,63,72)(H,69,70)(H,79,80)(H4,56,57,58)/t29-,32-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1
InChIKeyRDZJYRCUGADIDN-AXPLDACSSA-N
XLogP-3.60
TPSA422.00 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms80
Complexity2320

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.30
LogP ≤ 5-3.60
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Glu-Trp-Pro-Arg-Pro-Gln-Ile-Pro-Pro?
The IUPAC name of Glu-Trp-Pro-Arg-Pro-Gln-Ile-Pro-Pro (CID 44346192) is (2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for Glu-Trp-Pro-Arg-Pro-Gln-Ile-Pro-Pro?
The canonical SMILES for Glu-Trp-Pro-Arg-Pro-Gln-Ile-Pro-Pro is CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCC(=O)O)N.
What is the InChIKey of Glu-Trp-Pro-Arg-Pro-Gln-Ile-Pro-Pro?
The InChIKey is RDZJYRCUGADIDN-AXPLDACSSA-N. The full InChI is InChI=1S/C53H78N14O13/c1-3-29(2)43(51(78)66-25-9-16-39(66)50(77)67-26-10-17-40(67)52(79)80)63-45(72)34(19-20-41(55)68)60-46(73)37-14-7-23-64(37)48(75)35(13-6-22-58-53(56)57)61-47(74)38-15-8-24-65(38)49(76)36(62-44(71)32(54)18-21-42(69)70)27-30-28-59-33-12-5-4-11-31(30)33/h4-5,11-12,28-29,32,34-40,43,59H,3,6-10,13-27,54H2,1-2H3,(H2,55,68)(H,60,73)(H,61,74)(H,62,71)(H,63,72)(H,69,70)(H,79,80)(H4,56,57,58)/t29-,32-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1.
What are the key properties of Glu-Trp-Pro-Arg-Pro-Gln-Ile-Pro-Pro?
Glu-Trp-Pro-Arg-Pro-Gln-Ile-Pro-Pro has a molecular weight of 1119.30 g/mol, XLogP of -3.60, 27 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for Glu-Trp-Pro-Arg-Pro-Gln-Ile-Pro-Pro is sourced from PubChem (CID 44346192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).