(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2R,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[2-[(2-methylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

C62H102N22O15 — CID 10510659

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2R,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[2-[(2-methylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2R,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[2-[(2-methylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide (PubChem CID 10510659) has the molecular formula C62H102N22O15 and a molecular weight of 1395.64 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2R,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[2-[(2-methylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2R,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[2-[(2-methylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
• PubChem CID: 10510659
• Molecular Formula: C62H102N22O15
• Molecular Weight: 1395.64 g/mol
• Exact Mass: 1394.79
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2R,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[2-[(2-methylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
• SMILES: Cc1ccccc1CNCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C62H102N22O15/c1-35-16-8-9-19-40(35)29-70-30-47(87)73-31-48(88)74-32-50(90)78-45(28-39-17-6-5-7-18-39)58(97)84-51(38(4)86)60(99)75-33-49(89)76-36(2)53(92)80-44(23-15-27-72-62(68)69)56(95)82-42(21-11-13-25-64)57(96)83-46(34-85)59(98)77-37(3)54(93)81-43(22-14-26-71-61(66)67)55(94)79-41(52(65)91)20-10-12-24-63/h5-9,16-19,36-38,41-46,51,70,85-86H,10-15,20-34,63-64H2,1-4H3,(H2,65,91)(H,73,87)(H,74,88)(H,75,99)(H,76,89)(H,77,98)(H,78,90)(H,79,94)(H,80,92)(H,81,93)(H,82,95)(H,83,96)(H,84,97)(H4,66,67,71)(H4,68,69,72)/t36-,37-,38+,41-,42-,43-,44-,45-,46-,51+/m0/s1
• InChIKey: VBXJOAUDANZSFX-KXBBKBFNSA-N
• XLogP: -8.70
• TPSA: 625.62 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 20
• Rotatable Bonds: 48
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.64
LogP ≤ 5	-8.70
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	20

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 (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2R,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[2-[(2-methylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2R,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[2-[(2-methylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide (CID 10510659) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2R,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[2-[(2-methylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2R,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[2-[(2-methylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2R,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[2-[(2-methylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide is Cc1ccccc1CNCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2R,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[2-[(2-methylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide?

The InChIKey is VBXJOAUDANZSFX-KXBBKBFNSA-N. The full InChI is InChI=1S/C62H102N22O15/c1-35-16-8-9-19-40(35)29-70-30-47(87)73-31-48(88)74-32-50(90)78-45(28-39-17-6-5-7-18-39)58(97)84-51(38(4)86)60(99)75-33-49(89)76-36(2)53(92)80-44(23-15-27-72-62(68)69)56(95)82-42(21-11-13-25-64)57(96)83-46(34-85)59(98)77-37(3)54(93)81-43(22-14-26-71-61(66)67)55(94)79-41(52(65)91)20-10-12-24-63/h5-9,16-19,36-38,41-46,51,70,85-86H,10-15,20-34,63-64H2,1-4H3,(H2,65,91)(H,73,87)(H,74,88)(H,75,99)(H,76,89)(H,77,98)(H,78,90)(H,79,94)(H,80,92)(H,81,93)(H,82,95)(H,83,96)(H,84,97)(H4,66,67,71)(H4,68,69,72)/t36-,37-,38+,41-,42-,43-,44-,45-,46-,51+/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2R,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[2-[(2-methylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2R,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[2-[(2-methylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide has a molecular weight of 1395.64 g/mol, XLogP of -8.70, 48 rotatable bonds, 22 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2R,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[2-[(2-methylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide is sourced from PubChem (CID 10510659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).