(3S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C75H92N12O16 — CID 73353193

IUPAC(3S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C75H92N12O16/c1-42(2)62(82-68(95)55(38-61(90)91)80-72(99)64(45(6)88)84-69(96)57-31-20-32-85(57)74(101)63(43(3)4)83-66(93)53(76)33-46-21-10-7-11-22-46)71(98)77-39-60(89)86-40-51-29-18-16-27-49(51)36-58(86)70(97)79-54(34-47-23-12-8-13-24-47)67(94)78-44(5)65(92)81-56(35-48-25-14-9-15-26-48)73(100)87-41-52-30-19-17-28-50(52)37-59(87)75(102)103/h7-19,21-30,42-45,53-59,62-64,88H,20,31-41,76H2,1-6H3,(H,77,98)(H,78,94)(H,79,97)(H,80,99)(H,81,92)(H,82,95)(H,83,93)(H,84,96)(H,90,91)(H,102,103)/t44-,45+,53-,54-,55-,56-,57-,58-,59-,62-,63-,64-/m0/s1
InChIKeyLZESRBNZLWMEIJ-GKKQDZIBSA-N
MW1417.63 g/mol
LogP0.72
Rot. Bonds31

About (3S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 73353193) has the molecular formula C75H92N12O16 and a molecular weight of 1417.63 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID73353193
Molecular FormulaC75H92N12O16
Molecular Weight1417.63 g/mol
Exact Mass1416.68
IUPAC Name(3S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C75H92N12O16/c1-42(2)62(82-68(95)55(38-61(90)91)80-72(99)64(45(6)88)84-69(96)57-31-20-32-85(57)74(101)63(43(3)4)83-66(93)53(76)33-46-21-10-7-11-22-46)71(98)77-39-60(89)86-40-51-29-18-16-27-49(51)36-58(86)70(97)79-54(34-47-23-12-8-13-24-47)67(94)78-44(5)65(92)81-56(35-48-25-14-9-15-26-48)73(100)87-41-52-30-19-17-28-50(52)37-59(87)75(102)103/h7-19,21-30,42-45,53-59,62-64,88H,20,31-41,76H2,1-6H3,(H,77,98)(H,78,94)(H,79,97)(H,80,99)(H,81,92)(H,82,95)(H,83,93)(H,84,96)(H,90,91)(H,102,103)/t44-,45+,53-,54-,55-,56-,57-,58-,59-,62-,63-,64-/m0/s1
InChIKeyLZESRBNZLWMEIJ-GKKQDZIBSA-N
XLogP0.72
TPSA414.58 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001417.63
LogP ≤ 50.72
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Analyze (3S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

Fvptdvgpfaf
CID 44274033
FV-Tic-TDVGPFAF
CID 11956141
FV-Aib-TDVGPFAF
CID 44406785
FV-Hyp-TDVGPFAF
CID 73348632
Fvptdvgafaf
CID 44274034
Fvatdvgpfaf
CID 44406786
FVPTDVG-Hyp-FAF
CID 44274025
Ac-FVPTDVGAFAF
CID 44274032
FVPTDVG-Aib-FAF
CID 44274098
N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2R)-3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 44340347
FVPTDVG-Hop-FAF
CID 73347057
H-Arg-Arg-D-Pro-D-Hyp-Gly-Phe-Ser-D-Tic-N(cHex)Gly-Arg-OH
CID 73354747

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 73353193) is (3S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is LZESRBNZLWMEIJ-GKKQDZIBSA-N. The full InChI is InChI=1S/C75H92N12O16/c1-42(2)62(82-68(95)55(38-61(90)91)80-72(99)64(45(6)88)84-69(96)57-31-20-32-85(57)74(101)63(43(3)4)83-66(93)53(76)33-46-21-10-7-11-22-46)71(98)77-39-60(89)86-40-51-29-18-16-27-49(51)36-58(86)70(97)79-54(34-47-23-12-8-13-24-47)67(94)78-44(5)65(92)81-56(35-48-25-14-9-15-26-48)73(100)87-41-52-30-19-17-28-50(52)37-59(87)75(102)103/h7-19,21-30,42-45,53-59,62-64,88H,20,31-41,76H2,1-6H3,(H,77,98)(H,78,94)(H,79,97)(H,80,99)(H,81,92)(H,82,95)(H,83,93)(H,84,96)(H,90,91)(H,102,103)/t44-,45+,53-,54-,55-,56-,57-,58-,59-,62-,63-,64-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 1417.63 g/mol, XLogP of 0.72, 31 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 73353193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).