(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide

C58H95N19O12S2 — CID 11615109

About (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide

(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide (PubChem CID 11615109) has the molecular formula C58H95N19O12S2 and a molecular weight of 1314.65 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide
• PubChem CID: 11615109
• Molecular Formula: C58H95N19O12S2
• Molecular Weight: 1314.65 g/mol
• Exact Mass: 1313.68
• IUPAC Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C58H95N19O12S2/c1-5-33(4)47(56(89)73-39(16-11-23-66-57(62)63)50(83)75-43(30-90)54(87)71-38(48(61)81)15-9-10-22-59)77-51(84)40(17-12-24-67-58(64)65)72-55(88)44(31-91)76-52(85)41(25-32(2)3)74-53(86)42(27-34-13-7-6-8-14-34)70-46(80)29-68-45(79)28-69-49(82)37(60)26-35-18-20-36(78)21-19-35/h6-8,13-14,18-21,32-33,37-44,47,78,90-91H,5,9-12,15-17,22-31,59-60H2,1-4H3,(H2,61,81)(H,68,79)(H,69,82)(H,70,80)(H,71,87)(H,72,88)(H,73,89)(H,74,86)(H,75,83)(H,76,85)(H,77,84)(H4,62,63,66)(H4,64,65,67)/t33-,37-,38-,39-,40-,41-,42-,43-,44-,47-/m0/s1
• InChIKey: DNFNTDLSGQLDOR-PHACCDQDSA-N
• XLogP: -4.71
• TPSA: 535.16 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 18
• Rotatable Bonds: 43
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1314.65
LogP ≤ 5	-4.71
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	18

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide (CID 11615109) is (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide is CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide?

The InChIKey is DNFNTDLSGQLDOR-PHACCDQDSA-N. The full InChI is InChI=1S/C58H95N19O12S2/c1-5-33(4)47(56(89)73-39(16-11-23-66-57(62)63)50(83)75-43(30-90)54(87)71-38(48(61)81)15-9-10-22-59)77-51(84)40(17-12-24-67-58(64)65)72-55(88)44(31-91)76-52(85)41(25-32(2)3)74-53(86)42(27-34-13-7-6-8-14-34)70-46(80)29-68-45(79)28-69-49(82)37(60)26-35-18-20-36(78)21-19-35/h6-8,13-14,18-21,32-33,37-44,47,78,90-91H,5,9-12,15-17,22-31,59-60H2,1-4H3,(H2,61,81)(H,68,79)(H,69,82)(H,70,80)(H,71,87)(H,72,88)(H,73,89)(H,74,86)(H,75,83)(H,76,85)(H,77,84)(H4,62,63,66)(H4,64,65,67)/t33-,37-,38-,39-,40-,41-,42-,43-,44-,47-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide?

(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide has a molecular weight of 1314.65 g/mol, XLogP of -4.71, 43 rotatable bonds, 20 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide is sourced from PubChem (CID 11615109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).