(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[bis[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide

C57H89N17O10 — CID 10441329

About (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[bis[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[bis[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide (PubChem CID 10441329) has the molecular formula C57H89N17O10 and a molecular weight of 1172.45 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[bis[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[bis[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide
• PubChem CID: 10441329
• Molecular Formula: C57H89N17O10
• Molecular Weight: 1172.45 g/mol
• Exact Mass: 1171.70
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[bis[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN(CCNC(=O)[C@@H](N)Cc1ccc(O)cc1)CCNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C57H89N17O10/c1-34(2)28-45(49(60)78)72-53(82)44(13-9-23-68-57(63)64)70-52(81)43(12-8-22-67-56(61)62)71-54(83)46(29-35(3)4)73-55(84)47(32-36-10-6-5-7-11-36)69-48(77)33-74(26-24-65-50(79)41(58)30-37-14-18-39(75)19-15-37)27-25-66-51(80)42(59)31-38-16-20-40(76)21-17-38/h5-7,10-11,14-21,34-35,41-47,75-76H,8-9,12-13,22-33,58-59H2,1-4H3,(H2,60,78)(H,65,79)(H,66,80)(H,69,77)(H,70,81)(H,71,83)(H,72,82)(H,73,84)(H4,61,62,67)(H4,63,64,68)/t41-,42-,43-,44-,45+,46-,47-/m0/s1
• InChIKey: JHAGFXRSVDQILM-ADFNCUOZSA-N
• XLogP: -2.58
• TPSA: 471.33 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.45
LogP ≤ 5	-2.58
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[bis[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[bis[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide (CID 10441329) is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[bis[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[bis[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[bis[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN(CCNC(=O)[C@@H](N)Cc1ccc(O)cc1)CCNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CC(C)C)C(N)=O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[bis[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide?

The InChIKey is JHAGFXRSVDQILM-ADFNCUOZSA-N. The full InChI is InChI=1S/C57H89N17O10/c1-34(2)28-45(49(60)78)72-53(82)44(13-9-23-68-57(63)64)70-52(81)43(12-8-22-67-56(61)62)71-54(83)46(29-35(3)4)73-55(84)47(32-36-10-6-5-7-11-36)69-48(77)33-74(26-24-65-50(79)41(58)30-37-14-18-39(75)19-15-37)27-25-66-51(80)42(59)31-38-16-20-40(76)21-17-38/h5-7,10-11,14-21,34-35,41-47,75-76H,8-9,12-13,22-33,58-59H2,1-4H3,(H2,60,78)(H,65,79)(H,66,80)(H,69,77)(H,70,81)(H,71,83)(H,72,82)(H,73,84)(H4,61,62,67)(H4,63,64,68)/t41-,42-,43-,44-,45+,46-,47-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[bis[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide?

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[bis[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide has a molecular weight of 1172.45 g/mol, XLogP of -2.58, 38 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[bis[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 10441329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).