(2S)-2-[[(2R,3R)-2-acetamido-3-hydroxybutanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]heptanamide;bis((2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide)

C89H166N30O26 — CID 157148554

About (2S)-2-[[(2R,3R)-2-acetamido-3-hydroxybutanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]heptanamide;bis((2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide)

(2S)-2-[[(2R,3R)-2-acetamido-3-hydroxybutanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]heptanamide;bis((2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide) (PubChem CID 157148554) has the molecular formula C89H166N30O26 and a molecular weight of 2072.49 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-2-acetamido-3-hydroxybutanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]heptanamide;bis((2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide).

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R)-2-acetamido-3-hydroxybutanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]heptanamide;bis((2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide)
• PubChem CID: 157148554
• Molecular Formula: C89H166N30O26
• Molecular Weight: 2072.49 g/mol
• Exact Mass: 2071.26
• IUPAC Name: (2S)-2-[[(2R,3R)-2-acetamido-3-hydroxybutanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]heptanamide;bis((2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide)
• SMILES: C=C(N)NCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(N)=O.C=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C)C(N)=O.C=C(N)NCCC[C@H](NC(=O)[C@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O.CCCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(N)=O.CCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(N)=O.CCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(N)=O
• InChI: InChI=1S/C16H30N6O5.C15H28N6O5.C15H28N6O4.C15H28N4O4.2C14H26N4O4/c1-8(14(18)25)20-15(26)12(6-5-7-19-10(3)17)22-16(27)13(9(2)23)21-11(4)24;1-8(13(17)24)19-14(25)11(5-4-6-18-9(2)16)21-15(26)12(7-22)20-10(3)23;1-8(13(17)23)20-15(25)12(6-5-7-18-10(3)16)21-14(24)9(2)19-11(4)22;1-5-6-7-8-12(15(23)18-9(2)13(16)21)19-14(22)10(3)17-11(4)20;2*1-5-6-7-11(14(22)17-8(2)12(15)20)18-13(21)9(3)16-10(4)19/h8-9,12-13,19,23H,3,5-7,17H2,1-2,4H3,(H2,18,25)(H,20,26)(H,21,24)(H,22,27);8,11-12,18,22H,2,4-7,16H2,1,3H3,(H2,17,24)(H,19,25)(H,20,23)(H,21,26);8-9,12,18H,3,5-7,16H2,1-2,4H3,(H2,17,23)(H,19,22)(H,20,25)(H,21,24);9-10,12H,5-8H2,1-4H3,(H2,16,21)(H,17,20)(H,18,23)(H,19,22);2*8-9,11H,5-7H2,1-4H3,(H2,15,20)(H,16,19)(H,17,22)(H,18,21)/t8-,9+,12-,13+;8-,11-,12-;8-,9-,12-;9-,10-,12-;2*8-,9-,11-/m000000/s1
• InChIKey: AKZIRAQYRRIEKM-ONFCPMEUSA-N
• XLogP: -10.39
• TPSA: 936.95 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 32
• Rotatable Bonds: 63
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2072.49
LogP ≤ 5	-10.39
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-2-acetamido-3-hydroxybutanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]heptanamide;bis((2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide)?

The IUPAC name of (2S)-2-[[(2R,3R)-2-acetamido-3-hydroxybutanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]heptanamide;bis((2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide) (CID 157148554) is (2S)-2-[[(2R,3R)-2-acetamido-3-hydroxybutanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]heptanamide;bis((2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide).

What is the SMILES notation for (2S)-2-[[(2R,3R)-2-acetamido-3-hydroxybutanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]heptanamide;bis((2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide)?

The canonical SMILES for (2S)-2-[[(2R,3R)-2-acetamido-3-hydroxybutanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]heptanamide;bis((2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide) is C=C(N)NCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(N)=O.C=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C)C(N)=O.C=C(N)NCCC[C@H](NC(=O)[C@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O.CCCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(N)=O.CCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(N)=O.CCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(N)=O.

What is the InChIKey of (2S)-2-[[(2R,3R)-2-acetamido-3-hydroxybutanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]heptanamide;bis((2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide)?

The InChIKey is AKZIRAQYRRIEKM-ONFCPMEUSA-N. The full InChI is InChI=1S/C16H30N6O5.C15H28N6O5.C15H28N6O4.C15H28N4O4.2C14H26N4O4/c1-8(14(18)25)20-15(26)12(6-5-7-19-10(3)17)22-16(27)13(9(2)23)21-11(4)24;1-8(13(17)24)19-14(25)11(5-4-6-18-9(2)16)21-15(26)12(7-22)20-10(3)23;1-8(13(17)23)20-15(25)12(6-5-7-18-10(3)16)21-14(24)9(2)19-11(4)22;1-5-6-7-8-12(15(23)18-9(2)13(16)21)19-14(22)10(3)17-11(4)20;2*1-5-6-7-11(14(22)17-8(2)12(15)20)18-13(21)9(3)16-10(4)19/h8-9,12-13,19,23H,3,5-7,17H2,1-2,4H3,(H2,18,25)(H,20,26)(H,21,24)(H,22,27);8,11-12,18,22H,2,4-7,16H2,1,3H3,(H2,17,24)(H,19,25)(H,20,23)(H,21,26);8-9,12,18H,3,5-7,16H2,1-2,4H3,(H2,17,23)(H,19,22)(H,20,25)(H,21,24);9-10,12H,5-8H2,1-4H3,(H2,16,21)(H,17,20)(H,18,23)(H,19,22);2*8-9,11H,5-7H2,1-4H3,(H2,15,20)(H,16,19)(H,17,22)(H,18,21)/t8-,9+,12-,13+;8-,11-,12-;8-,9-,12-;9-,10-,12-;2*8-,9-,11-/m000000/s1.

What are the key properties of (2S)-2-[[(2R,3R)-2-acetamido-3-hydroxybutanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]heptanamide;bis((2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide)?

(2S)-2-[[(2R,3R)-2-acetamido-3-hydroxybutanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]heptanamide;bis((2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide) has a molecular weight of 2072.49 g/mol, XLogP of -10.39, 63 rotatable bonds, 32 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-2-acetamido-3-hydroxybutanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]heptanamide;bis((2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide) is sourced from PubChem (CID 157148554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).