2,6-diamino-N-[(2S,3S)-4-amino-1-[[1-[[2-[[(2R)-5-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide

C42H77N19O10 — CID 121246171

About 2,6-diamino-N-[(2S,3S)-4-amino-1-[[1-[[2-[[(2R)-5-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide

2,6-diamino-N-[(2S,3S)-4-amino-1-[[1-[[2-[[(2R)-5-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide (PubChem CID 121246171) has the molecular formula C42H77N19O10 and a molecular weight of 1008.20 g/mol. Its IUPAC name is 2,6-diamino-N-[(2S,3S)-4-amino-1-[[1-[[2-[[(2R)-5-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 2,6-diamino-N-[(2S,3S)-4-amino-1-[[1-[[2-[[(2R)-5-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide
• PubChem CID: 121246171
• Molecular Formula: C42H77N19O10
• Molecular Weight: 1008.20 g/mol
• Exact Mass: 1007.61
• IUPAC Name: 2,6-diamino-N-[(2S,3S)-4-amino-1-[[1-[[2-[[(2R)-5-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide
• SMILES: CC(NC(=O)[C@@H](NC(=O)C(N)CCCCN)[C@@H](O)CN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(N)=O
• InChI: InChI=1S/C42H77N19O10/c1-23(55-40(70)33(31(62)19-46)60-37(67)26(47)10-4-6-14-43)35(65)53-21-32(63)56-29(12-8-16-45)41(71)61(3)24(2)36(66)59-30(18-25-20-51-22-54-25)39(69)58-28(11-5-7-15-44)38(68)57-27(34(48)64)13-9-17-52-42(49)50/h13,20,22-24,26,28-31,33,62H,4-12,14-19,21,43-47H2,1-3H3,(H2,48,64)(H,51,54)(H,53,65)(H,55,70)(H,56,63)(H,57,68)(H,58,69)(H,59,66)(H,60,67)(H4,49,50,52)/b27-13-/t23?,24-,26?,28-,29+,30?,31-,33-/m0/s1
• InChIKey: JZYWNRYMLJJXDW-NMIXGBKXSA-N
• XLogP: -7.85
• TPSA: 510.51 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.20
LogP ≤ 5	-7.85
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-N-[(2S,3S)-4-amino-1-[[1-[[2-[[(2R)-5-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide?

The IUPAC name of 2,6-diamino-N-[(2S,3S)-4-amino-1-[[1-[[2-[[(2R)-5-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide (CID 121246171) is 2,6-diamino-N-[(2S,3S)-4-amino-1-[[1-[[2-[[(2R)-5-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide.

What is the SMILES notation for 2,6-diamino-N-[(2S,3S)-4-amino-1-[[1-[[2-[[(2R)-5-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide?

The canonical SMILES for 2,6-diamino-N-[(2S,3S)-4-amino-1-[[1-[[2-[[(2R)-5-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide is CC(NC(=O)[C@@H](NC(=O)C(N)CCCCN)[C@@H](O)CN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(N)=O.

What is the InChIKey of 2,6-diamino-N-[(2S,3S)-4-amino-1-[[1-[[2-[[(2R)-5-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide?

The InChIKey is JZYWNRYMLJJXDW-NMIXGBKXSA-N. The full InChI is InChI=1S/C42H77N19O10/c1-23(55-40(70)33(31(62)19-46)60-37(67)26(47)10-4-6-14-43)35(65)53-21-32(63)56-29(12-8-16-45)41(71)61(3)24(2)36(66)59-30(18-25-20-51-22-54-25)39(69)58-28(11-5-7-15-44)38(68)57-27(34(48)64)13-9-17-52-42(49)50/h13,20,22-24,26,28-31,33,62H,4-12,14-19,21,43-47H2,1-3H3,(H2,48,64)(H,51,54)(H,53,65)(H,55,70)(H,56,63)(H,57,68)(H,58,69)(H,59,66)(H,60,67)(H4,49,50,52)/b27-13-/t23?,24-,26?,28-,29+,30?,31-,33-/m0/s1.

What are the key properties of 2,6-diamino-N-[(2S,3S)-4-amino-1-[[1-[[2-[[(2R)-5-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide?

2,6-diamino-N-[(2S,3S)-4-amino-1-[[1-[[2-[[(2R)-5-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide has a molecular weight of 1008.20 g/mol, XLogP of -7.85, 35 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diamino-N-[(2S,3S)-4-amino-1-[[1-[[2-[[(2R)-5-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 121246171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).