(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide

C109H184N20O25 — CID 159571889

About (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide

(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide (PubChem CID 159571889) has the molecular formula C109H184N20O25 and a molecular weight of 2174.79 g/mol. Its IUPAC name is (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide.

Molecular Properties

• Compound Name: (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide
• PubChem CID: 159571889
• Molecular Formula: C109H184N20O25
• Molecular Weight: 2174.79 g/mol
• Exact Mass: 2173.37
• IUPAC Name: (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(C)=O.CC[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CO)C(=O)N[C@@H](C)C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C59H99N13O15.C50H85N7O10/c1-8-37(23-32(2)3)53(83)69-43(15-12-22-67-59(64)65)48(77)28-40(31-73)56(86)68-34(6)47(76)29-42(35(7)74)57(87)71-45(30-51(80)81)50(79)26-38(13-9-10-20-60)54(84)70-44(25-36-16-18-41(75)19-17-36)49(78)27-39(14-11-21-66-58(62)63)55(85)72-46(52(61)82)24-33(4)5;1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-47(64)55-44(35-58)50(67)54-34-41(61)32-39(31-37-23-25-40(60)26-24-37)49(66)57-43(27-28-46(53)63)45(62)33-38(20-16-18-29-51)48(65)56-42(36(2)59)21-17-19-30-52/h16-19,32-35,37-40,42-46,73-75H,8-15,20-31,60H2,1-7H3,(H2,61,82)(H,68,86)(H,69,83)(H,70,84)(H,71,87)(H,72,85)(H,80,81)(H4,62,63,66)(H4,64,65,67);23-26,38-39,42-44,58,60H,3-22,27-35,51-52H2,1-2H3,(H2,53,63)(H,54,67)(H,55,64)(H,56,65)(H,57,66)/t34-,35+,37-,38+,39+,40-,42-,43-,44-,45-,46-;38-,39-,42+,43+,44+/m01/s1
• InChIKey: MHXQLBKPXWKNTJ-UDTJEKBNSA-N
• XLogP: 3.61
• TPSA: 812.88 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 29
• Rotatable Bonds: 88
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2174.79
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	29

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 (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide?

The IUPAC name of (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide (CID 159571889) is (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide.

What is the SMILES notation for (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide?

The canonical SMILES for (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(C)=O.CC[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CO)C(=O)N[C@@H](C)C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O.

What is the InChIKey of (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide?

The InChIKey is MHXQLBKPXWKNTJ-UDTJEKBNSA-N. The full InChI is InChI=1S/C59H99N13O15.C50H85N7O10/c1-8-37(23-32(2)3)53(83)69-43(15-12-22-67-59(64)65)48(77)28-40(31-73)56(86)68-34(6)47(76)29-42(35(7)74)57(87)71-45(30-51(80)81)50(79)26-38(13-9-10-20-60)54(84)70-44(25-36-16-18-41(75)19-17-36)49(78)27-39(14-11-21-66-58(62)63)55(85)72-46(52(61)82)24-33(4)5;1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-47(64)55-44(35-58)50(67)54-34-41(61)32-39(31-37-23-25-40(60)26-24-37)49(66)57-43(27-28-46(53)63)45(62)33-38(20-16-18-29-51)48(65)56-42(36(2)59)21-17-19-30-52/h16-19,32-35,37-40,42-46,73-75H,8-15,20-31,60H2,1-7H3,(H2,61,82)(H,68,86)(H,69,83)(H,70,84)(H,71,87)(H,72,85)(H,80,81)(H4,62,63,66)(H4,64,65,67);23-26,38-39,42-44,58,60H,3-22,27-35,51-52H2,1-2H3,(H2,53,63)(H,54,67)(H,55,64)(H,56,65)(H,57,66)/t34-,35+,37-,38+,39+,40-,42-,43-,44-,45-,46-;38-,39-,42+,43+,44+/m01/s1.

What are the key properties of (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide?

(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide has a molecular weight of 2174.79 g/mol, XLogP of 3.61, 88 rotatable bonds, 24 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide is sourced from PubChem (CID 159571889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).