(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-6-methyl-5-(methylamino)-4-oxoheptanoyl]amino]-4-oxohexanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;N-[(3S,4S,7S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxoheptan-2-yl]carbamoyl]-3,8-dimethyl-5-oxononan-4-yl]hexadecanamide

C91H150N22O14 — CID 158922851

About (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-6-methyl-5-(methylamino)-4-oxoheptanoyl]amino]-4-oxohexanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;N-[(3S,4S,7S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxoheptan-2-yl]carbamoyl]-3,8-dimethyl-5-oxononan-4-yl]hexadecanamide

(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-6-methyl-5-(methylamino)-4-oxoheptanoyl]amino]-4-oxohexanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;N-[(3S,4S,7S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxoheptan-2-yl]carbamoyl]-3,8-dimethyl-5-oxononan-4-yl]hexadecanamide (PubChem CID 158922851) has the molecular formula C91H150N22O14 and a molecular weight of 1776.34 g/mol. Its IUPAC name is (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-6-methyl-5-(methylamino)-4-oxoheptanoyl]amino]-4-oxohexanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;N-[(3S,4S,7S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxoheptan-2-yl]carbamoyl]-3,8-dimethyl-5-oxononan-4-yl]hexadecanamide.

Molecular Properties

• Compound Name: (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-6-methyl-5-(methylamino)-4-oxoheptanoyl]amino]-4-oxohexanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;N-[(3S,4S,7S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxoheptan-2-yl]carbamoyl]-3,8-dimethyl-5-oxononan-4-yl]hexadecanamide
• PubChem CID: 158922851
• Molecular Formula: C91H150N22O14
• Molecular Weight: 1776.34 g/mol
• Exact Mass: 1775.17
• IUPAC Name: (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-6-methyl-5-(methylamino)-4-oxoheptanoyl]amino]-4-oxohexanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;N-[(3S,4S,7S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxoheptan-2-yl]carbamoyl]-3,8-dimethyl-5-oxononan-4-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)C[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](C)C(C)=O)C(C)C)[C@@H](C)CC.CN[C@H](C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
• InChI: InChI=1S/C52H82N18O9.C39H68N4O5/c1-29(2)45(60-4)44(75)24-35(20-37-26-62-28-67-37)47(77)68-30(3)41(72)22-33(18-31-11-13-38(71)14-12-31)48(78)69-40(10-7-17-65-52(58)59)43(74)23-34(19-36-25-61-27-66-36)49(79)70-39(9-6-16-64-51(56)57)42(73)21-32(46(53)76)8-5-15-63-50(54)55;1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-37(47)43-38(29(5)9-2)36(46)25-33(28(3)4)39(48)42-34(24-32-26-40-27-41-32)35(45)23-30(6)31(7)44/h11-14,25-30,32-35,39-40,45,60,71H,5-10,15-24H2,1-4H3,(H2,53,76)(H,61,66)(H,62,67)(H,68,77)(H,69,78)(H,70,79)(H4,54,55,63)(H4,56,57,64)(H4,58,59,65);26-30,33-34,38H,8-25H2,1-7H3,(H,40,41)(H,42,48)(H,43,47)/t30-,32+,33+,34+,35+,39-,40-,45-;29-,30+,33-,34-,38-/m00/s1
• InChIKey: JIBDIOZFDJWPGS-KNULATBYSA-N
• XLogP: 6.40
• TPSA: 619.58 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 21
• Rotatable Bonds: 68
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1776.34
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

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,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-6-methyl-5-(methylamino)-4-oxoheptanoyl]amino]-4-oxohexanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;N-[(3S,4S,7S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxoheptan-2-yl]carbamoyl]-3,8-dimethyl-5-oxononan-4-yl]hexadecanamide?

The IUPAC name of (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-6-methyl-5-(methylamino)-4-oxoheptanoyl]amino]-4-oxohexanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;N-[(3S,4S,7S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxoheptan-2-yl]carbamoyl]-3,8-dimethyl-5-oxononan-4-yl]hexadecanamide (CID 158922851) is (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-6-methyl-5-(methylamino)-4-oxoheptanoyl]amino]-4-oxohexanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;N-[(3S,4S,7S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxoheptan-2-yl]carbamoyl]-3,8-dimethyl-5-oxononan-4-yl]hexadecanamide.

What is the SMILES notation for (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-6-methyl-5-(methylamino)-4-oxoheptanoyl]amino]-4-oxohexanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;N-[(3S,4S,7S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxoheptan-2-yl]carbamoyl]-3,8-dimethyl-5-oxononan-4-yl]hexadecanamide?

The canonical SMILES for (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-6-methyl-5-(methylamino)-4-oxoheptanoyl]amino]-4-oxohexanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;N-[(3S,4S,7S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxoheptan-2-yl]carbamoyl]-3,8-dimethyl-5-oxononan-4-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)C[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](C)C(C)=O)C(C)C)[C@@H](C)CC.CN[C@H](C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(N)=O)C(C)C.

What is the InChIKey of (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-6-methyl-5-(methylamino)-4-oxoheptanoyl]amino]-4-oxohexanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;N-[(3S,4S,7S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxoheptan-2-yl]carbamoyl]-3,8-dimethyl-5-oxononan-4-yl]hexadecanamide?

The InChIKey is JIBDIOZFDJWPGS-KNULATBYSA-N. The full InChI is InChI=1S/C52H82N18O9.C39H68N4O5/c1-29(2)45(60-4)44(75)24-35(20-37-26-62-28-67-37)47(77)68-30(3)41(72)22-33(18-31-11-13-38(71)14-12-31)48(78)69-40(10-7-17-65-52(58)59)43(74)23-34(19-36-25-61-27-66-36)49(79)70-39(9-6-16-64-51(56)57)42(73)21-32(46(53)76)8-5-15-63-50(54)55;1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-37(47)43-38(29(5)9-2)36(46)25-33(28(3)4)39(48)42-34(24-32-26-40-27-41-32)35(45)23-30(6)31(7)44/h11-14,25-30,32-35,39-40,45,60,71H,5-10,15-24H2,1-4H3,(H2,53,76)(H,61,66)(H,62,67)(H,68,77)(H,69,78)(H,70,79)(H4,54,55,63)(H4,56,57,64)(H4,58,59,65);26-30,33-34,38H,8-25H2,1-7H3,(H,40,41)(H,42,48)(H,43,47)/t30-,32+,33+,34+,35+,39-,40-,45-;29-,30+,33-,34-,38-/m00/s1.

What are the key properties of (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-6-methyl-5-(methylamino)-4-oxoheptanoyl]amino]-4-oxohexanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;N-[(3S,4S,7S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxoheptan-2-yl]carbamoyl]-3,8-dimethyl-5-oxononan-4-yl]hexadecanamide?

(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-6-methyl-5-(methylamino)-4-oxoheptanoyl]amino]-4-oxohexanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;N-[(3S,4S,7S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxoheptan-2-yl]carbamoyl]-3,8-dimethyl-5-oxononan-4-yl]hexadecanamide has a molecular weight of 1776.34 g/mol, XLogP of 6.40, 68 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-6-methyl-5-(methylamino)-4-oxoheptanoyl]amino]-4-oxohexanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;N-[(3S,4S,7S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxoheptan-2-yl]carbamoyl]-3,8-dimethyl-5-oxononan-4-yl]hexadecanamide is sourced from PubChem (CID 158922851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).