N-[3-[1-[3-[[2-[[2-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]propanoyl]amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-2,6-diaminohexanamide

C56H88N18O19S2 — CID 90893038

About N-[3-[1-[3-[[2-[[2-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]propanoyl]amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-2,6-diaminohexanamide

N-[3-[1-[3-[[2-[[2-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]propanoyl]amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-2,6-diaminohexanamide (PubChem CID 90893038) has the molecular formula C56H88N18O19S2 and a molecular weight of 1381.56 g/mol. Its IUPAC name is N-[3-[1-[3-[[2-[[2-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]propanoyl]amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-2,6-diaminohexanamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-[[2-[[2-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]propanoyl]amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-2,6-diaminohexanamide
• PubChem CID: 90893038
• Molecular Formula: C56H88N18O19S2
• Molecular Weight: 1381.56 g/mol
• Exact Mass: 1380.59
• IUPAC Name: N-[3-[1-[3-[[2-[[2-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]propanoyl]amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-2,6-diaminohexanamide
• SMILES: CC(=O)NC(CNC(=O)CCn1c(O)cc(SCC(NC(=O)C(N)CCCCNC(=O)CCO)C(N)=O)c1O)C(=O)NC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)NC(CNC(=O)CCn1c(O)cc(SCC(NC(=O)C(N)CCCCN)C(N)=O)c1O)C(N)=O
• InChI: InChI=1S/C56H88N18O19S2/c1-30(76)67-35(27-66-42(79)15-22-74-47(84)25-39(56(74)93)95-29-37(50(62)87)71-52(89)32(59)9-3-6-18-64-43(80)16-23-75)54(91)68-33(10-4-7-19-63-40(77)13-20-72-44(81)11-12-45(72)82)53(90)69-34(48(60)85)26-65-41(78)14-21-73-46(83)24-38(55(73)92)94-28-36(49(61)86)70-51(88)31(58)8-2-5-17-57/h11-12,24-25,31-37,75,83-84,92-93H,2-10,13-23,26-29,57-59H2,1H3,(H2,60,85)(H2,61,86)(H2,62,87)(H,63,77)(H,64,80)(H,65,78)(H,66,79)(H,67,76)(H,68,91)(H,69,90)(H,70,88)(H,71,89)
• InChIKey: DRCBJXRDRPJIRW-UHFFFAOYSA-N
• XLogP: -7.04
• TPSA: 617.62 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 26
• Rotatable Bonds: 47
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1381.56
LogP ≤ 5	-7.04
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-[[2-[[2-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]propanoyl]amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-2,6-diaminohexanamide?

The IUPAC name of N-[3-[1-[3-[[2-[[2-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]propanoyl]amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-2,6-diaminohexanamide (CID 90893038) is N-[3-[1-[3-[[2-[[2-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]propanoyl]amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-2,6-diaminohexanamide.

What is the SMILES notation for N-[3-[1-[3-[[2-[[2-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]propanoyl]amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-2,6-diaminohexanamide?

The canonical SMILES for N-[3-[1-[3-[[2-[[2-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]propanoyl]amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-2,6-diaminohexanamide is CC(=O)NC(CNC(=O)CCn1c(O)cc(SCC(NC(=O)C(N)CCCCNC(=O)CCO)C(N)=O)c1O)C(=O)NC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)NC(CNC(=O)CCn1c(O)cc(SCC(NC(=O)C(N)CCCCN)C(N)=O)c1O)C(N)=O.

What is the InChIKey of N-[3-[1-[3-[[2-[[2-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]propanoyl]amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-2,6-diaminohexanamide?

The InChIKey is DRCBJXRDRPJIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H88N18O19S2/c1-30(76)67-35(27-66-42(79)15-22-74-47(84)25-39(56(74)93)95-29-37(50(62)87)71-52(89)32(59)9-3-6-18-64-43(80)16-23-75)54(91)68-33(10-4-7-19-63-40(77)13-20-72-44(81)11-12-45(72)82)53(90)69-34(48(60)85)26-65-41(78)14-21-73-46(83)24-38(55(73)92)94-28-36(49(61)86)70-51(88)31(58)8-2-5-17-57/h11-12,24-25,31-37,75,83-84,92-93H,2-10,13-23,26-29,57-59H2,1H3,(H2,60,85)(H2,61,86)(H2,62,87)(H,63,77)(H,64,80)(H,65,78)(H,66,79)(H,67,76)(H,68,91)(H,69,90)(H,70,88)(H,71,89).

What are the key properties of N-[3-[1-[3-[[2-[[2-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]propanoyl]amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-2,6-diaminohexanamide?

N-[3-[1-[3-[[2-[[2-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]propanoyl]amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-2,6-diaminohexanamide has a molecular weight of 1381.56 g/mol, XLogP of -7.04, 47 rotatable bonds, 20 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-[[2-[[2-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]propanoyl]amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-2,6-diaminohexanamide is sourced from PubChem (CID 90893038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).