(2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[3-[(2E)-2-[5-[2-[2-[[(3S,3aR,4R)-4-(3-amino-3-oxopropyl)-3a-methoxy-3,7-dimethyl-5,8-dioxo-1,2,3,4-tetrahydroimidazo[1,5-a]indol-6-yl]amino]ethyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

C68H90N22O22S3 — CID 122608389

About (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[3-[(2E)-2-[5-[2-[2-[[(3S,3aR,4R)-4-(3-amino-3-oxopropyl)-3a-methoxy-3,7-dimethyl-5,8-dioxo-1,2,3,4-tetrahydroimidazo[1,5-a]indol-6-yl]amino]ethyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

(2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[3-[(2E)-2-[5-[2-[2-[[(3S,3aR,4R)-4-(3-amino-3-oxopropyl)-3a-methoxy-3,7-dimethyl-5,8-dioxo-1,2,3,4-tetrahydroimidazo[1,5-a]indol-6-yl]amino]ethyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 122608389) has the molecular formula C68H90N22O22S3 and a molecular weight of 1663.80 g/mol. Its IUPAC name is (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[3-[(2E)-2-[5-[2-[2-[[(3S,3aR,4R)-4-(3-amino-3-oxopropyl)-3a-methoxy-3,7-dimethyl-5,8-dioxo-1,2,3,4-tetrahydroimidazo[1,5-a]indol-6-yl]amino]ethyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[3-[(2E)-2-[5-[2-[2-[[(3S,3aR,4R)-4-(3-amino-3-oxopropyl)-3a-methoxy-3,7-dimethyl-5,8-dioxo-1,2,3,4-tetrahydroimidazo[1,5-a]indol-6-yl]amino]ethyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 122608389
• Molecular Formula: C68H90N22O22S3
• Molecular Weight: 1663.80 g/mol
• Exact Mass: 1662.58
• IUPAC Name: (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[3-[(2E)-2-[5-[2-[2-[[(3S,3aR,4R)-4-(3-amino-3-oxopropyl)-3a-methoxy-3,7-dimethyl-5,8-dioxo-1,2,3,4-tetrahydroimidazo[1,5-a]indol-6-yl]amino]ethyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSC1CC(=O)N(CCC(=O)N/N=C(\C)CCC(=O)NCCSSCCNC2=C(C)C(=O)C3=C(C2=O)[C@@H](CCC(N)=O)[C@@]2(OC)[C@H](C)NCN32)C1=O)C(=O)O
• InChI: InChI=1S/C68H90N22O22S3/c1-31(7-15-45(92)73-19-22-114-115-23-20-74-52-32(2)55(100)54-51(56(52)101)37(12-14-44(69)91)68(112-4)33(3)78-30-90(54)68)87-88-47(94)17-21-89-48(95)26-43(63(89)107)113-29-42(65(110)111)84-61(105)41(25-50(98)99)83-59(103)38(6-5-18-75-66(70)71)81-60(104)40(24-49(96)97)80-46(93)16-13-39(64(108)109)82-58(102)34-8-10-35(11-9-34)76-27-36-28-77-57-53(79-36)62(106)86-67(72)85-57/h8-11,28,33,37-43,74,76,78H,5-7,12-27,29-30H2,1-4H3,(H2,69,91)(H,73,92)(H,80,93)(H,81,104)(H,82,102)(H,83,103)(H,84,105)(H,88,94)(H,96,97)(H,98,99)(H,108,109)(H,110,111)(H4,70,71,75)(H3,72,77,85,86,106)/b87-31+/t33-,37+,38-,39-,40-,41-,42-,43?,68-/m0/s1
• InChIKey: UEMGLFUGYKSEFZ-NVBCWMCZSA-N
• XLogP: -4.11
• TPSA: 687.88 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 31
• Rotatable Bonds: 47
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1663.80
LogP ≤ 5	-4.11
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[3-[(2E)-2-[5-[2-[2-[[(3S,3aR,4R)-4-(3-amino-3-oxopropyl)-3a-methoxy-3,7-dimethyl-5,8-dioxo-1,2,3,4-tetrahydroimidazo[1,5-a]indol-6-yl]amino]ethyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[3-[(2E)-2-[5-[2-[2-[[(3S,3aR,4R)-4-(3-amino-3-oxopropyl)-3a-methoxy-3,7-dimethyl-5,8-dioxo-1,2,3,4-tetrahydroimidazo[1,5-a]indol-6-yl]amino]ethyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 122608389) is (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[3-[(2E)-2-[5-[2-[2-[[(3S,3aR,4R)-4-(3-amino-3-oxopropyl)-3a-methoxy-3,7-dimethyl-5,8-dioxo-1,2,3,4-tetrahydroimidazo[1,5-a]indol-6-yl]amino]ethyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[3-[(2E)-2-[5-[2-[2-[[(3S,3aR,4R)-4-(3-amino-3-oxopropyl)-3a-methoxy-3,7-dimethyl-5,8-dioxo-1,2,3,4-tetrahydroimidazo[1,5-a]indol-6-yl]amino]ethyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[3-[(2E)-2-[5-[2-[2-[[(3S,3aR,4R)-4-(3-amino-3-oxopropyl)-3a-methoxy-3,7-dimethyl-5,8-dioxo-1,2,3,4-tetrahydroimidazo[1,5-a]indol-6-yl]amino]ethyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSC1CC(=O)N(CCC(=O)N/N=C(\C)CCC(=O)NCCSSCCNC2=C(C)C(=O)C3=C(C2=O)[C@@H](CCC(N)=O)[C@@]2(OC)[C@H](C)NCN32)C1=O)C(=O)O.

What is the InChIKey of (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[3-[(2E)-2-[5-[2-[2-[[(3S,3aR,4R)-4-(3-amino-3-oxopropyl)-3a-methoxy-3,7-dimethyl-5,8-dioxo-1,2,3,4-tetrahydroimidazo[1,5-a]indol-6-yl]amino]ethyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is UEMGLFUGYKSEFZ-NVBCWMCZSA-N. The full InChI is InChI=1S/C68H90N22O22S3/c1-31(7-15-45(92)73-19-22-114-115-23-20-74-52-32(2)55(100)54-51(56(52)101)37(12-14-44(69)91)68(112-4)33(3)78-30-90(54)68)87-88-47(94)17-21-89-48(95)26-43(63(89)107)113-29-42(65(110)111)84-61(105)41(25-50(98)99)83-59(103)38(6-5-18-75-66(70)71)81-60(104)40(24-49(96)97)80-46(93)16-13-39(64(108)109)82-58(102)34-8-10-35(11-9-34)76-27-36-28-77-57-53(79-36)62(106)86-67(72)85-57/h8-11,28,33,37-43,74,76,78H,5-7,12-27,29-30H2,1-4H3,(H2,69,91)(H,73,92)(H,80,93)(H,81,104)(H,82,102)(H,83,103)(H,84,105)(H,88,94)(H,96,97)(H,98,99)(H,108,109)(H,110,111)(H4,70,71,75)(H3,72,77,85,86,106)/b87-31+/t33-,37+,38-,39-,40-,41-,42-,43?,68-/m0/s1.

What are the key properties of (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[3-[(2E)-2-[5-[2-[2-[[(3S,3aR,4R)-4-(3-amino-3-oxopropyl)-3a-methoxy-3,7-dimethyl-5,8-dioxo-1,2,3,4-tetrahydroimidazo[1,5-a]indol-6-yl]amino]ethyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

(2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[3-[(2E)-2-[5-[2-[2-[[(3S,3aR,4R)-4-(3-amino-3-oxopropyl)-3a-methoxy-3,7-dimethyl-5,8-dioxo-1,2,3,4-tetrahydroimidazo[1,5-a]indol-6-yl]amino]ethyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 1663.80 g/mol, XLogP of -4.11, 47 rotatable bonds, 20 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-[3-[(2E)-2-[5-[2-[2-[[(3S,3aR,4R)-4-(3-amino-3-oxopropyl)-3a-methoxy-3,7-dimethyl-5,8-dioxo-1,2,3,4-tetrahydroimidazo[1,5-a]indol-6-yl]amino]ethyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 122608389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).