benzyl (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate — IUPAC name, SMILES, InChIKey & properties

Name: benzyl (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About benzyl (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate

benzyl (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 25085025) has the molecular formula C73H103N13O17 and a molecular weight of 1434.70 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name	benzyl (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID	25085025
Molecular Formula	C73H103N13O17
Molecular Weight	1434.70 g/mol
Exact Mass	1433.76
IUPAC Name	benzyl (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES	CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(C)C)[C@@H](C)O)C(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1
InChI	InChI=1S/C73H103N13O17/c1-44(2)37-55(64(92)79-54(28-19-35-76-71(74)75)63(91)82-57(39-48-30-32-52(89)33-31-48)70(98)101-41-49-21-11-8-12-22-49)80-62(90)53(27-17-18-34-77-72(99)102-42-50-23-13-9-14-24-50)78-65(93)56(38-45(3)4)81-68(96)61(47(7)88)85-67(95)60(46(5)6)84-66(94)59-29-20-36-86(59)69(97)58(40-87)83-73(100)103-43-51-25-15-10-16-26-51/h8-16,21-26,30-33,44-47,53-61,87-89H,17-20,27-29,34-43H2,1-7H3,(H,77,99)(H,78,93)(H,79,92)(H,80,90)(H,81,96)(H,82,91)(H,83,100)(H,84,94)(H,85,95)(H4,74,75,76)/t47-,53-,54+,55+,56+,57+,58+,59+,60+,61+/m1/s1
InChIKey	GVRXDWYAIBJLKW-IHPAQMEZSA-N
XLogP	2.63
TPSA	452.06 Å²
H-Bond Donors	14
H-Bond Acceptors	18
Rotatable Bonds	41
Heavy Atoms	103
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1434.70
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 25085025) is benzyl (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(C)C)[C@@H](C)O)C(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

The InChIKey is GVRXDWYAIBJLKW-IHPAQMEZSA-N. The full InChI is InChI=1S/C73H103N13O17/c1-44(2)37-55(64(92)79-54(28-19-35-76-71(74)75)63(91)82-57(39-48-30-32-52(89)33-31-48)70(98)101-41-49-21-11-8-12-22-49)80-62(90)53(27-17-18-34-77-72(99)102-42-50-23-13-9-14-24-50)78-65(93)56(38-45(3)4)81-68(96)61(47(7)88)85-67(95)60(46(5)6)84-66(94)59-29-20-36-86(59)69(97)58(40-87)83-73(100)103-43-51-25-15-10-16-26-51/h8-16,21-26,30-33,44-47,53-61,87-89H,17-20,27-29,34-43H2,1-7H3,(H,77,99)(H,78,93)(H,79,92)(H,80,90)(H,81,96)(H,82,91)(H,83,100)(H,84,94)(H,85,95)(H4,74,75,76)/t47-,53-,54+,55+,56+,57+,58+,59+,60+,61+/m1/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 25085025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).