(2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]pent-4-yn-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C60H77N17O21 — CID 167097666

About (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]pent-4-yn-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]pent-4-yn-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 167097666) has the molecular formula C60H77N17O21 and a molecular weight of 1372.37 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]pent-4-yn-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]pent-4-yn-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 167097666
• Molecular Formula: C60H77N17O21
• Molecular Weight: 1372.37 g/mol
• Exact Mass: 1371.55
• IUPAC Name: (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]pent-4-yn-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: C#CC[C@@H](CN[C@@H](CCCCNC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(CNC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C60H77N17O21/c1-2-7-35(28-66-37(49(61)86)8-3-5-22-63-43(78)20-18-39(56(93)94)72-51(87)33-14-16-34(17-15-33)65-29-36-30-67-50-48(69-36)54(90)77-58(62)76-50)70-52(88)42(26-47(84)85)73-53(89)41(25-46(82)83)71-44(79)24-31-10-12-32(13-11-31)27-68-59(97)64-23-6-4-9-38(55(91)92)74-60(98)75-40(57(95)96)19-21-45(80)81/h1,10-17,30,35,37-42,65-66H,3-9,18-29H2,(H2,61,86)(H,63,78)(H,70,88)(H,71,79)(H,72,87)(H,73,89)(H,80,81)(H,82,83)(H,84,85)(H,91,92)(H,93,94)(H,95,96)(H2,64,68,97)(H2,74,75,98)(H3,62,67,76,77,90)/t35-,37-,38-,39-,40-,41-,42-/m0/s1
• InChIKey: SFQUUXBMGQJNQX-SBEXNUPISA-N
• XLogP: -2.69
• TPSA: 616.26 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 44
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1372.37
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]pent-4-yn-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]pent-4-yn-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 167097666) is (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]pent-4-yn-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]pent-4-yn-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]pent-4-yn-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is C#CC[C@@H](CN[C@@H](CCCCNC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(CNC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]pent-4-yn-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is SFQUUXBMGQJNQX-SBEXNUPISA-N. The full InChI is InChI=1S/C60H77N17O21/c1-2-7-35(28-66-37(49(61)86)8-3-5-22-63-43(78)20-18-39(56(93)94)72-51(87)33-14-16-34(17-15-33)65-29-36-30-67-50-48(69-36)54(90)77-58(62)76-50)70-52(88)42(26-47(84)85)73-53(89)41(25-46(82)83)71-44(79)24-31-10-12-32(13-11-31)27-68-59(97)64-23-6-4-9-38(55(91)92)74-60(98)75-40(57(95)96)19-21-45(80)81/h1,10-17,30,35,37-42,65-66H,3-9,18-29H2,(H2,61,86)(H,63,78)(H,70,88)(H,71,79)(H,72,87)(H,73,89)(H,80,81)(H,82,83)(H,84,85)(H,91,92)(H,93,94)(H,95,96)(H2,64,68,97)(H2,74,75,98)(H3,62,67,76,77,90)/t35-,37-,38-,39-,40-,41-,42-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]pent-4-yn-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]pent-4-yn-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1372.37 g/mol, XLogP of -2.69, 44 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]pent-4-yn-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 167097666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).